Details of the Drug

General Information of Drug (ID: DM3BI7R)

Drug Name
GSK-2334470
Synonyms PDK1 inhibitors, GlaxoSmithKline
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.6
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H34N8O
IUPAC Name
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
Canonical SMILES
C[C@@H]1CC[C@@H](CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5
InChI
InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
InChIKey
QLPHOXTXAKOFMU-WBVHZDCISA-N
Cross-matching ID
PubChem CID
46215815
ChEBI ID
CHEBI:91465
CAS Number
1227911-45-6
TTD ID
D0EU1R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphoinositide dependent protein kinase-1 (PDPK1) TT9QBI6 PDPK1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 -0.3368 2.7088 -2.8022 6.7014
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
LN-229 CTRP1 0.8311 4.1826 -2.7912 4.0213
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
JHUEM-2 CTRP1 1.1448 2.903 -2.1527 0.371
Cancer Drug Sensitivity Data Curated from 14 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NU-DUL-1 CTRP1 -0.7256 2.6456 -3.0338 9.7722
OCI-AML-3 CTRP1 -0.2361 5.589 -4.1194 16.2388
SKM-1 CTRP1 0.1394 5.4178 -3.7745 12.7388
WSU-DLCL2 CTRP1 0.1799 3.769 -2.9732 6.7106
NOMO-1 CTRP1 0.1996 2.4214 -2.3689 2.2806
GDM-1 CTRP1 0.3924 4.7377 -3.2897 8.5509
SU-DHL-5 CTRP1 0.4464 1.3997 -1.8877 0.0571
EJM CTRP1 0.4846 2.278 -2.1825 0.8889
THP-1 CTRP1 0.8731 2.3961 -2.0754 0.2815
PL21 CTRP1 0.8793 2.2987 -2.0398 0.2012
MOLM-16 CTRP1 1.0563 2.6572 -2.0996 0.2737
U-937 CTRP1 1.1254 7.8547 -4.2824 13.3181
SU-DHL-4 CTRP1 1.1609 2.5784 -2.0367 0.1297
RPMI-8226 CTRP1 1.6567 3.4346 -2.1532 0.2085
⏷ Show the Full List of 14 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 26 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HT115 CTRP1 -0.1748 1.4295 -2.1422 1.4117
HCT 116 CTRP1 -0.0431 2.3199 -2.4516 3.28
HCT 8 CTRP1 -0.0079 1.8622 -2.2391 1.7701
SW480 CTRP1 0.0098 3.9192 -3.1486 8.4967
LoVo CTRP1 0.0165 3.5091 -2.9533 6.9668
SNU-175 CTRP1 0.0991 2.464 -2.4381 2.9155
SNU-61 CTRP1 0.1999 2.2587 -2.3017 1.856
CL-34 CTRP1 0.2849 3.7942 -2.9223 6.0751
NCI-H508 CTRP1 0.3779 2.8992 -2.4796 2.7171
SNU-1040 CTRP1 0.513 1.7892 -1.9954 0.221
HT-29 CTRP1 0.5232 5.6391 -3.6276 10.6365
RCM-1 [Human ESC] CTRP1 0.5277 2.0747 -2.0903 0.4883
SW948 CTRP1 0.5454 2.0081 -2.0598 0.3798
MDST8 CTRP1 0.607 2.1793 -2.0975 0.4669
SW620 CTRP1 0.6659 3.5258 -2.5978 3.0215
SNU-C4 CTRP1 0.7093 1.8337 -1.9426 0.0821
SNU-81 CTRP1 0.7645 8.3941 -4.7782 17.138
SNU-C5 CTRP1 0.777 2.4113 -2.1159 0.4348
KM12 CTRP1 0.8549 2.3706 -2.0731 0.2828
LS123 CTRP1 0.8694 2.8671 -2.2453 0.8449
HT-55 CTRP1 0.8875 2.4394 -2.0851 0.3
RKO CTRP1 0.9628 2.7314 -2.1597 0.4753
COLO 678 CTRP1 1.1911 3.1054 -2.2067 0.5038
CL-40 CTRP1 1.3538 2.9325 -2.089 0.1704
COLO 320 CTRP1 1.3929 4.1095 -2.4964 1.5157
CW-2 CTRP1 1.4277 3.6408 -2.3081 0.7045
⏷ Show the Full List of 26 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Liver Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hep-G2 CTRP1 0.1949 2.8361 -2.5477 3.5083
Cancer Drug Sensitivity Data Curated from 33 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H3255 CTRP1 -0.1283 2.1409 -2.4197 3.2174
NCI-H2073 CTRP1 0.0435 2.5474 -2.5038 3.4874
NCI-H596 CTRP1 0.0559 2.1789 -2.3393 2.3181
HCC2935 CTRP1 0.1098 2.2286 -2.3332 2.1905
HCC15 CTRP1 0.1116 3.1598 -2.7371 5.0761
Sq-1 CTRP1 0.2941 1.9172 -2.1255 0.798
NCI-H1836 CTRP1 0.5033 2.5471 -2.2777 1.3371
NCI-H1876 CTRP1 0.5041 3.1247 -2.5109 2.7176
COR-L23 CTRP1 0.6078 2.1107 -2.0728 0.3881
NCI-H1781 CTRP1 0.6128 2.1995 -2.1025 0.4804
HCC827 CTRP1 0.6204 3.0078 -2.4073 1.9128
SK-LU-1 CTRP1 0.6241 3.1114 -2.4473 2.1437
NCI-H2172 CTRP1 0.6681 2.2367 -2.0949 0.4255
NCI-H2110 CTRP1 0.6687 3.673 -2.6583 3.4146
NCI-H841 CTRP1 0.7916 2.7518 -2.2339 0.858
NCI-H2081 CTRP1 0.7924 2.7505 -2.2331 0.8541
HCC1195 CTRP1 0.7941 2.9557 -2.3097 1.198
HCC1359 CTRP1 0.7957 1.6897 -1.8676 0.0167
HCC1833 CTRP1 0.8268 3.5527 -2.5307 2.3617
T3M-10 CTRP1 0.8319 7.1556 -4.1425 13.2267
NCI-H1694 CTRP1 0.8467 2.1162 -1.9898 0.1218
CAL-12T CTRP1 0.8533 2.5885 -2.1502 0.5031
COLO 699 CTRP1 0.8747 3.4319 -2.46 1.8916
HCC4006 CTRP1 1.0341 11.5155 -6.1016 22.5475
HCC2108 CTRP1 1.0568 2.6979 -2.1135 0.306
NCI-H2122 CTRP1 1.0768 2.7195 -2.1138 0.2995
NCI-H441 CTRP1 1.1502 2.9504 -2.1673 0.4082
NCI-H460 CTRP1 1.1543 11.2644 -5.8948 21.3917
NCI-H2342 CTRP1 1.1877 3.1257 -2.2152 0.5318
NCI-H2030 CTRP1 1.2177 2.9868 -2.1554 0.3486
NCI-H1755 CTRP1 1.2731 2.9384 -2.119 0.2465
NCI-H1105 CTRP1 1.2844 3.599 -2.3491 0.9551
NCI-H2023 CTRP1 1.4075 3.8087 -2.3772 0.9767
⏷ Show the Full List of 33 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 15 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
OVK18 CTRP1 0.3648 3.2814 -2.6497 3.9062
Caov-3 CTRP1 0.5484 3.3126 -2.5674 3.0145
TYK-nu CTRP1 0.5884 4.4519 -3.0423 6.2709
JHOM-1 CTRP1 0.6035 2.1942 -2.1042 0.4914
OV-90 CTRP1 0.6077 4.1316 -2.889 5.1266
OV7 CTRP1 0.6878 2.4822 -2.1759 0.7001
COV362 CTRP1 0.6906 3.4522 -2.5549 2.7086
OAW42 CTRP1 0.7764 1.9009 -1.9423 0.0721
COV434 CTRP1 0.7934 3.7691 -2.6359 3.0632
COV644 CTRP1 0.8223 3.1525 -2.3735 1.4874
RMUG-S CTRP1 0.8453 6.7431 -3.9398 11.8964
SNU-840 CTRP1 0.9958 6.7143 -3.8318 10.8061
EFO-27 CTRP1 0.999 3.456 -2.4142 1.5077
JHOC-5 CTRP1 1.1635 2.8843 -2.1395 0.3297
RMG-I CTRP1 1.1748 3.5118 -2.3612 1.0927
⏷ Show the Full List of 15 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SK-MEL-28 CTRP1 -0.2596 3.1952 -2.9813 7.9287
SK-MEL-1 CTRP1 -0.1237 6.0248 -4.2515 16.7209
A-375 CTRP1 0.5339 7.0982 -4.3129 15.1073
SK-MEL-5 CTRP1 0.6429 2.0236 -2.0296 0.2554
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HT-1080 CTRP1 0.5828 4.6491 -3.1344 6.9521

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8008).
2 Genetic inactivation or pharmacological inhibition of Pdk1 delays development and inhibits metastasis of Braf(V600E)::Pten(-/-) melanoma. Oncogene. 2014 Aug 21;33(34):4330-9.