Details of the Drug

General Information of Drug (ID: DM2H8FZ)

Drug Name
TAK-700
Synonyms Orteronel
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.3
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17N3O2
IUPAC Name
6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide
Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
InChI
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
InChIKey
OZPFIJIOIVJZMN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9883029
ChEBI ID
CHEBI:94965
UNII
UE5K2FNS92
DrugBank ID
DB12066
TTD ID
D0X3OI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Prostate
The Studied Disease Prostate cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Experimental Cancer Drug Sensitivity Information

Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Breast Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MCF-7 CTRP1 8.0848 10.1384 6.2668 3.8419
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
GaMG CTRP1 6.8695 10.0144 3.8778 5.0396
SF295 CTRP1 6.8963 8.1693 4.6453 0.3401
LN-229 CTRP1 10.9062 17.8864 4.4158 10.3645
Cancer Drug Sensitivity Data Curated from 10 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HEC-108 CTRP1 6.1256 9.6741 3.5684 9.4519
HEC-265 CTRP1 6.2381 7.8807 4.4672 2.0045
HEC-6 CTRP1 6.9508 8.3396 4.6051 0.4417
HEC-251 CTRP1 7.0719 9.483 4.214 2.3182
HEC-59 CTRP1 7.3004 8.8507 4.5552 0.4119
KLE CTRP1 7.554 9.6368 4.3683 0.9398
HEC-151 CTRP1 7.9565 10.2136 6.1521 4.4767
JHUEM-2 CTRP1 8.9772 10.8256 6.4338 1.1697
MFE-319 CTRP1 10.3093 24.1033 -0.5237 20.369
Ishikawa (Heraklio) 02 ER- CTRP1 6.0316 8.8614 3.8944 7.0487
⏷ Show the Full List of 10 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 24 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NU-DUL-1 CTRP1 5.0993 8.9316 4.2256 33.6604
OCI-AML-3 CTRP1 5.635 8.8478 4.8122 26.5781
Ku812 CTRP1 6.2667 13.4999 1.7978 21.0219
MC116 CTRP1 6.4084 7.3769 4.7432 0.288
BL-70 CTRP1 6.4945 7.4337 4.7552 0.2088
SKM-1 CTRP1 6.9036 8.1742 6.3671 6.9089
THP-1 CTRP1 7.0824 8.6305 6.2926 6.8092
KE-97 CTRP1 7.1058 8.47 4.6171 0.3223
P3HR-1 CTRP1 7.1249 8.7944 4.5076 0.6929
NOMO-1 CTRP1 7.2112 12.9685 4.2301 22.5076
OCI-Ly10 CTRP1 7.2419 9.6436 5.9157 8.3665
KMS-11 CTRP1 7.3615 9.0466 6.3046 4.9382
WSU-DLCL2 CTRP1 7.6087 9.084 6.4597 3.5034
PL21 CTRP1 7.7195 10.0872 6.0536 6.6514
LP-1 CTRP1 7.8999 10.4091 6.0222 5.5784
MOLM-16 CTRP1 8.071 10.6042 6.042 5.709
GDM-1 CTRP1 8.338 12.4785 5.3267 10.7142
SU-DHL-5 CTRP1 8.6594 9.6698 6.7331 0.1992
HT CTRP1 8.6664 17.8916 1.3423 16.5661
EJM CTRP1 8.9324 10.4745 6.5485 0.6716
AMO1 CTRP1 8.9453 10.1505 6.6699 0.2166
SU-DHL-4 CTRP1 9.0283 10.3274 6.6386 0.2968
U-937 CTRP1 9.0798 10.2534 6.6826 0.1716
RPMI-8226 CTRP1 9.492 10.9555 6.5886 0.2434
⏷ Show the Full List of 24 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Kidney Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
VMRC-RCW CTRP1 6.6662 9.7392 3.8838 5.457
Cancer Drug Sensitivity Data Curated from 29 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SNU-175 CTRP1 5.9379 11.0565 4.0632 29.4622
CL-34 CTRP1 7.5913 9.8455 6.0806 6.8336
SNU-C2A CTRP1 7.5928 13.8953 2.5317 12.727
CL-40 CTRP1 7.7518 9.2405 6.4772 2.9737
HT115 CTRP1 7.7854 9.2662 6.4858 2.8195
LS180 CTRP1 7.8594 10.1906 6.0994 5.1079
SNU-1040 CTRP1 7.8878 9.3041 6.5286 2.2469
HT-29 CTRP1 7.8962 9.3531 6.5115 2.3594
HCT 116 CTRP1 7.9754 10.2647 6.1403 5.1585
COLO 320 CTRP1 8.01 10.3988 6.0994 5.4024
COLO 678 CTRP1 8.0868 12.1127 5.3289 11.4923
SNU-81 CTRP1 8.102 10.0453 6.3194 3.3855
LS123 CTRP1 8.1604 10.4611 6.1646 4.4738
RCM-1 [Human ESC] CTRP1 8.3107 10.0295 6.4414 2.0542
SNU-61 CTRP1 8.3128 12.3565 5.3681 10.4696
LoVo CTRP1 8.3401 10.7596 6.1358 4.2676
SW948 CTRP1 8.5246 10.0529 6.5357 1.1402
MDST8 CTRP1 8.5473 10.2979 6.4474 1.6339
HCT 8 CTRP1 8.5549 10.1547 6.509 1.2541
SW620 CTRP1 8.5843 13.6434 4.9348 12.8748
CW-2 CTRP1 8.7632 12.6114 5.5418 7.8469
HT-55 CTRP1 9.0119 10.3064 6.6399 0.3004
SNU-C4 CTRP1 9.0163 9.9882 6.7496 0.0752
SNU-C5 CTRP1 9.0367 10.9361 6.4169 1.1931
KM12 CTRP1 9.0693 10.8053 6.4808 0.8528
NCI-H508 CTRP1 9.0887 10.9795 6.4226 1.1103
RKO CTRP1 9.3604 10.7172 6.6235 0.2097
SW480 CTRP1 9.4213 13.709 5.4352 7.0421
SW403 CTRP1 9.6874 18.1563 1.847 11.8541
⏷ Show the Full List of 29 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Liver Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SNU-449 CTRP1 7.2282 9.7609 4.1753 2.3284
Hep-G2 CTRP1 8.4022 10.9541 6.0842 4.525
SNU-398 CTRP1 9.1939 10.8149 6.5274 0.4968
JHH-6 CTRP1 9.5562 20.3391 0.7626 17.1557
Cancer Drug Sensitivity Data Curated from 72 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H810 CTRP1 6.134 8.1071 4.3101 3.384
NCI-H1666 CTRP1 6.1511 13.0905 1.913 20.79
NCI-H2029 CTRP1 6.2859 7.941 4.4663 1.9271
COR-L51 CTRP1 6.396 8.5286 5.7183 13.2398
NCI-H1435 CTRP1 6.5361 8.6992 4.2724 2.8284
NCI-H1573 CTRP1 6.6316 9.792 3.8391 5.8845
NCI-H1437 CTRP1 6.653 9.9822 3.7648 6.4083
NCI-H1975 CTRP1 6.7571 9.4422 4.0683 3.8695
NCI-H2009 CTRP1 6.8067 10.5101 3.6155 7.1724
Calu-6 CTRP1 6.8213 9.238 4.1909 2.8778
NCI-H1930 CTRP1 6.8301 8.3738 4.5442 0.7758
NCI-H2286 CTRP1 6.8524 8.5204 4.4978 0.9758
NCI-H82 CTRP1 6.8549 8.2414 4.6034 0.5087
NCI-H650 CTRP1 6.8573 8.9323 4.3364 1.8717
LCLC-97TM1 CTRP1 6.8986 11.8339 3.0545 11.0979
COR-L279 CTRP1 6.9694 8.9906 4.3654 1.5505
NCI-H1792 CTRP1 6.9885 9.2914 4.2524 2.2014
NCI-H1048 CTRP1 7.0062 13.2059 2.4718 14.7263
NCI-H1355 CTRP1 7.0753 11.0229 3.5426 7.063
Calu-3 CTRP1 7.0917 9.2926 4.3008 1.765
NCI-H1944 CTRP1 7.1109 10.3731 3.8542 4.7028
DMS 273 CTRP1 7.1373 9.6525 4.1759 2.4597
NCI-H2405 CTRP1 7.1746 10.8277 3.6885 5.7664
NCI-H1299 CTRP1 7.1831 9.4231 4.2907 1.7065
EPLC-272H CTRP1 7.2573 9.73 4.2017 2.127
RERF-LC-KJ CTRP1 7.2707 8.9132 4.5216 0.5401
ChaGo-K-1 CTRP1 7.3285 12.6238 2.9591 10.6081
LXF 289 CTRP1 7.4345 10.1459 4.1167 2.3913
KNS-62 CTRP1 7.4356 9.3714 4.419 0.82
NCI-H1963 CTRP1 7.4896 9.1757 6.3344 4.3293
NCI-H23 CTRP1 7.4971 9.2964 4.4707 0.5809
A-549 CTRP1 7.6271 12.2387 3.3161 7.4185
NCI-H1915 CTRP1 7.7688 9.1918 4.6051 0.1398
SK-LU-1 CTRP1 7.8179 10.3883 5.9764 7.0048
COLO 668 CTRP1 7.8565 9.4274 4.5562 0.2021
NCI-H2073 CTRP1 7.992 9.9624 6.2914 3.8735
NCI-H1568 CTRP1 8.0079 21.1608 -0.6862 25.9203
NCI-H1781 CTRP1 8.053 11.2917 5.7026 8.5779
COR-L88 CTRP1 8.142 19.3709 0.281 22.3496
HCC1359 CTRP1 8.1706 9.0764 6.7594 0.3843
VMRC-LCD CTRP1 8.2158 16.1246 1.8838 14.9136
T3M-10 CTRP1 8.3341 11.9671 5.5688 8.8206
NCI-H2122 CTRP1 8.381 9.6539 6.6285 0.8041
HCC15 CTRP1 8.384 10.7798 6.1522 4.0391
NCI-H1755 CTRP1 8.5227 10.8421 6.2029 3.3586
HCC1833 CTRP1 8.6161 10.658 6.3316 2.2762
NCI-H2030 CTRP1 8.628 10.7691 6.2906 2.5339
NCI-H2110 CTRP1 8.634 15.4946 4.0708 18.2973
NCI-H596 CTRP1 8.6342 11.3895 6.0227 4.4692
SCLC-21H CTRP1 8.6886 9.7821 6.7046 0.231
NCI-H2141 CTRP1 8.7562 10.206 6.5768 0.6068
NCI-H460 CTRP1 8.7629 9.9518 6.6723 0.3246
HCC2108 CTRP1 8.7696 12.3104 5.6848 6.7354
NCI-H2342 CTRP1 8.7778 12.2825 5.7026 6.5792
NCI-H1105 CTRP1 8.7893 10.5589 6.455 1.2692
NCI-H841 CTRP1 8.8673 10.4532 6.5297 0.8091
NCI-H2172 CTRP1 8.919 10.4773 6.542 0.7098
CAL-12T CTRP1 8.943 10.7587 6.4449 1.1493
Sq-1 CTRP1 8.9498 10.2644 6.6316 0.355
NCI-H1876 CTRP1 9.0067 10.5565 6.548 0.6173
NCI-H1694 CTRP1 9.0295 10.3676 6.6249 0.3356
NCI-H441 CTRP1 9.0562 11.8032 6.0718 3.2782
COR-L23 CTRP1 9.1151 10.4069 6.6425 0.2505
NCI-H3255 CTRP1 9.205 11.1551 6.405 1.0817
HCC4006 CTRP1 9.3175 10.7962 6.5807 0.3295
NCI-H1836 CTRP1 9.3265 10.5404 6.6714 0.1291
HCC827 CTRP1 9.3275 10.9034 6.5467 0.4245
NCI-H2023 CTRP1 9.332 10.8685 6.5607 0.3798
NCI-H2081 CTRP1 9.3992 11.4169 6.3871 0.9871
HCC1195 CTRP1 9.4492 10.8357 6.6143 0.2019
COLO 699 CTRP1 9.4579 11.8498 6.2458 1.6255
HCC2935 CTRP1 9.522 10.892 6.6207 0.1698
⏷ Show the Full List of 72 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Oesophagus Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
KYSE-410 CTRP1 7.2666 13.6912 2.415 14.3372
KYSE-140 CTRP1 8.7308 17.0118 1.7949 14.1594
KYSE-450 CTRP1 10.182 20.4431 1.1009 14.4203
Cancer Drug Sensitivity Data Curated from 26 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
COV318 CTRP1 6.3464 7.5115 4.6684 0.6403
JHOS-4 CTRP1 6.5362 10.4375 3.4786 8.9497
SK-OV-3 CTRP1 6.8133 9.5769 4.0401 3.9612
EFO-21 CTRP1 6.8636 8.9843 4.3182 1.9752
OVK18 CTRP1 7.4252 9.7406 6.0097 8.0303
OVMANA CTRP1 7.4672 8.8271 4.6236 0.1787
OVKATE CTRP1 7.803 9.7917 6.2518 4.1202
OV-90 CTRP1 8.0217 9.6786 6.4377 2.6497
JHOC-5 CTRP1 8.1077 10.168 6.267 3.7852
OVCAR-8 CTRP1 8.1705 10.3787 6.2084 3.5891
IGROV-1 CTRP1 8.3002 11.6867 5.6797 7.0691
OV7 CTRP1 8.328 10.0514 6.441 2.0269
OVCAR-4 CTRP1 8.3567 10.4996 6.2618 2.8579
TYK-nu CTRP1 8.534 10.4812 6.3644 2.1938
RMUG-S CTRP1 8.5964 14.8349 4.3657 16.6444
A2780 CTRP1 8.6112 10.4308 6.4236 1.4776
JHOM-1 CTRP1 8.6816 9.8998 6.6599 0.4133
COV362 CTRP1 8.6855 10.4674 6.4439 1.4623
EFO-27 CTRP1 8.7275 10.9047 6.2841 2.4078
OAW42 CTRP1 8.8065 9.6944 6.7761 0.0759
RMG-I CTRP1 8.8714 11.1227 6.2649 2.3015
SNU-840 CTRP1 8.9387 10.9652 6.3614 1.6126
Caov-3 CTRP1 9.0893 11.2566 6.3141 1.6912
COV434 CTRP1 9.1996 16.8329 3.8205 17.9787
COV644 CTRP1 9.208 10.9148 6.4964 0.6764
HEY A8 CTRP1 10.1342 18.4178 1.9846 10.3106
⏷ Show the Full List of 26 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 7 Cell Line(s) in Pancreas Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
QGP-1 CTRP1 5.9628 9.612 3.4846 10.654
PaTu 8902 CTRP1 6.7996 9.1805 4.2042 2.8251
Panc 03.27 CTRP1 7.0998 11.7168 3.2381 9.2341
Capan-2 CTRP1 7.2568 9.4142 4.3273 1.4197
SUIT-2 CTRP1 7.3534 13.7881 2.4265 14.0248
KP-3 CTRP1 7.407 13.9337 2.3927 14.0864
HuP-T4 CTRP1 7.6988 9.426 4.5004 0.3841
⏷ Show the Full List of 7 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Pleura Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MSTO-211H CTRP1 6.7376 9.1429 4.1879 3.0496
NCI-H28 CTRP1 6.8049 9.6844 3.9881 4.3606
NCI-H2052 CTRP1 9.5085 17.8529 1.8795 12.045
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Prostate Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
PaCa-3 CTRP1 8.9479 16.3366 2.2368 11.2902
Cancer Drug Sensitivity Data Curated from 8 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hs 936.T CTRP1 6.2997 8.0169 4.4412 2.0757
G-361 CTRP1 6.4153 8.4389 4.3205 2.7144
Hs 852.T CTRP1 6.77 8.3641 4.5225 0.9364
Hs 944.T CTRP1 6.9257 11.0551 3.4369 8.2197
SK-MEL-5 CTRP1 7.5251 8.9352 6.4751 3.6161
SK-MEL-28 CTRP1 7.5488 10.2418 5.855 8.9452
SK-MEL-1 CTRP1 7.6643 9.5354 6.2816 4.859
A-375 CTRP1 8.4718 12.9144 5.2085 11.2101
⏷ Show the Full List of 8 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
G-401 CTRP1 7.5864 12.8812 2.9996 9.6853
RKN CTRP1 7.7629 9.6589 6.2884 3.9493
HT-1080 CTRP1 7.9008 10.9066 5.7834 8.3801
Cancer Drug Sensitivity Data Curated from 7 Cell Line(s) in Stomach Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Fu97 CTRP1 6.6285 10.781 3.3763 9.4776
NUGC-4 CTRP1 6.8987 10.1915 3.8152 5.442
MKN7 CTRP1 7.2017 9.3081 4.3445 1.3906
SH-10-TC CTRP1 7.4874 8.5735 4.7144 0.0517
MKN74 CTRP1 7.9048 14.2204 2.5768 11.6575
AGS CTRP1 7.9621 9.723 6.383 2.8114
SNG-M CTRP1 7.0202 10.3586 3.81 5.2139
⏷ Show the Full List of 7 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Upper Aerodigestive Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HSC-2 CTRP1 6.4671 12.424 2.4738 16.3735
SCC-9 CTRP1 8.206 9.7635 6.5005 1.6024
Cancer Drug Sensitivity Data Curated from 5 Cell Line(s) in Urinary Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
UM-UC-3 CTRP1 6.4615 8.1719 4.4576 1.6979
RT-4 CTRP1 6.7998 10.7112 3.5183 7.931
KMBC-2 CTRP1 7.2533 9.5034 4.2907 1.621
HT-1376 CTRP1 7.4099 13.3996 2.6473 12.4727
5637 CTRP1 7.6482 9.5589 4.4343 0.6166

References

1 Orteronel (TAK-700), a novel non-steroidal 17,20-lyase inhibitor: effects on steroid synthesis in human and monkey adrenal cells and serum steroid levels in cynomolgus monkeys. J Steroid Biochem Mol Biol. 2012 Apr;129(3-5):115-28.