Details of the Drug

General Information of Drug (ID: DMDOZPU)

Drug Name
PK 11195
Synonyms
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide; 85532-75-8; PK-11195; PK11195; RP 52028; BRN 4264456; CHEBI:73290; N-sec-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide; N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide; N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide; 3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-; SMR000058427; SR-01000076240; Biomol-NT_000287; AC1L1B9T; DSSTox_RID_79625; Interferon alfa (IFN-alpha)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 352.9
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H21ClN2O
IUPAC Name
N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Canonical SMILES
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChIKey
RAVIZVQZGXBOQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1345
ChEBI ID
CHEBI:73290
CAS Number
85532-75-8
TTD ID
D0VN4K
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fibroblast growth factor receptor 2 (FGFR2) TTGJVQM FGFR2_HUMAN Binder [1]
Translocator protein (TSPO) TTPTXIN TSPO_HUMAN Binder [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [3]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [3]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Cytochrome P450 2B6 (CYP2B6) OTOYO4S7 CP2B6_HUMAN Gene/Protein Processing [4]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Gene/Protein Processing [4]
Interleukin-24 (IL24) OT4VUWH1 IL24_HUMAN Gene/Protein Processing [5]
Nuclear receptor subfamily 1 group I member 2 (NR1I2) OTC5U0N5 NR1I2_HUMAN Gene/Protein Processing [6]
Nuclear receptor subfamily 1 group I member 3 (NR1I3) OTS3SGH7 NR1I3_HUMAN Gene/Protein Processing [4]
Translocator protein (TSPO) OTSU7ESK TSPO_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Translocator protein (TSPO) DTT TSPO 3.93E-10 0.43 1.02
Fibroblast growth factor receptor 2 (FGFR2) DTT FGFR2 4.82E-01 -0.03 -0.2
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 Bone Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
U2OS CTRP1 10.6069 14.3664 7.5576 8.1404
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Breast Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MCF-7 CTRP1 6.4789 9.095 6.2333 38.2912
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
LN-229 CTRP1 6.7221 8.6162 6.6145 34.1207
GaMG CTRP1 7.2642 13.8646 2.3306 14.8631
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HEC-151 CTRP1 5.6048 7.3065 5.5871 49.3579
KLE CTRP1 6.3815 10.9888 3.1107 12.2202
JHUEM-2 CTRP1 6.6124 8.0862 6.5783 35.1856
HEC-59 CTRP1 7.251 8.5474 4.6427 0.2028
HEC-108 CTRP1 9.6071 17.9387 1.8983 11.7508
Ishikawa (Heraklio) 02 ER- CTRP1 6.0297 10.4181 3.139 13.1535
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 19 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
LP-1 CTRP1 5.0816 7.7933 4.987 56.0465
GDM-1 CTRP1 5.3686 7.3278 5.3406 52.6128
PL21 CTRP1 5.3743 7.8152 5.2965 52.4199
NOMO-1 CTRP1 5.6533 7.3103 5.637 48.6771
BL-70 CTRP1 5.7015 6.8523 4.6242 1.9236
U-937 CTRP1 5.7372 10.7898 4.8486 48.3661
OCI-AML-3 CTRP1 5.7425 8.4191 5.5921 47.6586
KMS-11 CTRP1 5.7496 7.8619 5.69 47.4151
NU-DUL-1 CTRP1 5.9714 7.776 5.934 44.2774
SKM-1 CTRP1 6.1061 7.5501 6.0915 42.2676
RPMI-8226 CTRP1 6.3398 7.7354 6.3225 38.9581
MOLM-16 CTRP1 6.3713 8.1602 6.3134 38.7575
THP-1 CTRP1 6.3982 8.0362 6.3573 38.2746
WSU-DLCL2 CTRP1 6.6206 7.6389 6.6158 34.8672
SU-DHL-5 CTRP1 6.6384 7.2565 6.6383 34.5785
EJM CTRP1 6.7535 8.4897 6.6724 33.499
SU-DHL-4 CTRP1 7.2081 8.1202 7.1986 26.5077
AMO1 CTRP1 7.8143 8.5126 7.8019 17.8688
OCI-Ly10 CTRP1 7.8955 11.0083 7.0013 23.6727
⏷ Show the Full List of 19 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
RCC10RGB CTRP1 6.5336 7.856 6.5157 36.1997
Cancer Drug Sensitivity Data Curated from 27 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
CW-2 CTRP1 5.7403 8.46 5.5814 47.699
SW480 CTRP1 5.8309 8.2437 5.7205 46.4246
SNU-C5 CTRP1 6.3673 8.4985 6.2533 39.1276
SNU-C4 CTRP1 6.3828 8.0858 6.3353 38.5327
SNU-175 CTRP1 6.5193 8.4485 6.427 36.8785
SNU-81 CTRP1 6.6025 8.3173 6.5381 35.528
SNU-61 CTRP1 6.6183 8.2795 6.5607 35.2589
SW620 CTRP1 6.7548 8.6382 6.6454 33.671
HT115 CTRP1 6.8098 8.3766 6.7514 32.5419
HCT 116 CTRP1 6.8474 8.3063 6.8015 31.9192
NCI-H508 CTRP1 6.9664 8.2707 6.9324 30.1364
LS180 CTRP1 7.0139 8.4063 6.9655 29.5627
SNU-1040 CTRP1 7.0177 8.2599 6.988 29.3736
HT-55 CTRP1 7.0413 8.3202 7.006 29.0772
RKO CTRP1 7.0785 8.1656 7.0607 28.4196
RCM-1 [Human ESC] CTRP1 7.1079 8.9462 6.9594 28.9504
HCT 8 CTRP1 7.124 8.1703 7.1079 27.7573
COLO 678 CTRP1 7.1294 8.5925 7.0597 28.0702
COLO 320 CTRP1 7.146 11.5411 6.0054 34.4572
LoVo CTRP1 7.1821 8.6272 7.1103 27.3341
SW948 CTRP1 7.2668 9.0308 7.1108 26.7523
MDST8 CTRP1 7.2725 8.1177 7.2652 25.5725
KM12 CTRP1 7.3268 8.6311 7.2659 25.1896
CL-34 CTRP1 7.6536 8.4823 7.6359 20.2038
HT-29 CTRP1 7.8424 8.5405 7.8289 17.4761
LS123 CTRP1 7.882 9.2182 7.7277 17.9842
CL-40 CTRP1 8.0187 9.117 7.9073 15.6994
⏷ Show the Full List of 27 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
JHH-6 CTRP1 6.0502 9.5179 3.5917 9.4984
SNU-449 CTRP1 6.1561 8.069 4.34 3.1037
SNU-398 CTRP1 6.5175 8.0068 6.4863 36.5173
Hep-G2 CTRP1 7.7486 8.393 7.742 18.766
Cancer Drug Sensitivity Data Curated from 44 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H1963 CTRP1 5.3515 7.3871 5.3182 52.8292
NCI-H1435 CTRP1 5.6816 7.6658 4.2308 5.2426
SCLC-21H CTRP1 6.0955 6.963 6.095 42.3375
HCC1833 CTRP1 6.0992 8.3199 5.9965 42.7704
NCI-H2342 CTRP1 6.1314 7.9376 6.086 42.0676
NCI-H2286 CTRP1 6.3515 8.8531 4.1001 4.5201
COLO 699 CTRP1 6.3531 7.9914 6.3145 38.8994
HCC2108 CTRP1 6.4268 7.4621 6.4233 37.6261
NCI-H441 CTRP1 6.5015 8.3228 6.429 37.0079
T3M-10 CTRP1 6.5053 8.2175 6.4486 36.8553
NCI-H1836 CTRP1 6.5067 8.1545 6.4584 36.7816
HCC1359 CTRP1 6.5238 7.1265 6.5237 36.2165
NCI-H596 CTRP1 6.593 8.126 6.5534 35.4987
NCI-H2122 CTRP1 6.6883 8.0889 6.6581 34.0773
LXF 289 CTRP1 6.7627 12.3317 2.7258 13.785
NCI-H1915 CTRP1 6.7741 10.9122 3.4084 8.8326
RERF-LC-KJ CTRP1 6.8599 12.2478 2.832 12.7724
NCI-H2141 CTRP1 6.9011 7.6746 6.8995 30.837
CAL-12T CTRP1 6.9084 8.4263 6.8496 31.1414
NCI-H841 CTRP1 6.9268 8.2446 6.8935 30.6967
NCI-H2081 CTRP1 6.9507 8.0933 6.9329 30.2449
COLO 668 CTRP1 6.9515 10.5044 3.7049 6.1467
NCI-H2073 CTRP1 6.9857 9.2526 6.7407 31.347
HCC15 CTRP1 7.0242 8.5117 6.9603 29.5275
HCC4006 CTRP1 7.0718 8.1653 7.0538 28.5165
NCI-H2172 CTRP1 7.158 9.1252 6.9659 28.5583
NCI-H1105 CTRP1 7.1683 8.0555 7.1609 27.0619
NCI-H1755 CTRP1 7.1787 8.4776 7.1314 27.203
HCC2935 CTRP1 7.2097 8.663 7.1335 26.9732
NCI-H1930 CTRP1 7.2099 9.0155 4.4598 0.8266
HCC1195 CTRP1 7.2421 9.1176 7.0598 27.2976
NCI-H1876 CTRP1 7.2814 8.3208 7.2598 25.5492
NCI-H2023 CTRP1 7.2823 8.755 7.1937 26.0295
NCI-H1694 CTRP1 7.2826 8.4964 7.24 25.6852
NCI-H1781 CTRP1 7.3495 8.7149 7.2748 24.9672
NCI-H460 CTRP1 7.3767 7.8628 7.3764 24.0333
SK-LU-1 CTRP1 7.3983 8.3201 7.3825 23.8367
COR-L51 CTRP1 7.4073 8.3187 7.3921 23.7039
NCI-H2030 CTRP1 7.4391 8.6833 7.3778 23.5889
NCI-H3255 CTRP1 7.4747 9.7966 7.0845 25.5843
HCC827 CTRP1 7.7848 8.7362 7.7414 18.5191
Sq-1 CTRP1 8.0294 8.9576 7.9613 15.2135
COR-L23 CTRP1 8.1787 8.9455 8.1267 12.9598
NCI-H2110 CTRP1 9.5499 15.2659 6.3545 20.387
⏷ Show the Full List of 44 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 23 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
COV434 CTRP1 4.9589 6.9162 4.9412 58.2169
OVCAR-8 CTRP1 5.6903 7.8625 5.6269 48.2288
OVCAR-4 CTRP1 5.7667 8.4551 5.611 47.3541
OVK18 CTRP1 5.985 7.74 5.9517 44.0696
RMUG-S CTRP1 6.0367 8.7168 5.8474 43.9225
COV318 CTRP1 6.4689 13.2514 2.0701 18.8327
A2780 CTRP1 6.5923 8.68 6.4602 36.0986
OV-90 CTRP1 6.6432 8.3841 6.5715 34.9989
JHOM-1 CTRP1 6.7014 8.2356 6.6552 34.0012
OVMANA CTRP1 7.0238 8.5128 4.5708 0.5186
RMG-I CTRP1 7.1039 9.0597 6.9251 29.2259
OVKATE CTRP1 7.1248 8.3448 7.0917 27.8692
TYK-nu CTRP1 7.1434 8.1247 7.1313 27.4511
SNU-840 CTRP1 7.2373 8.4947 7.1917 26.3543
COV644 CTRP1 7.2746 8.2922 7.2554 25.6283
IGROV-1 CTRP1 7.2832 8.6317 7.2187 25.8376
JHOC-5 CTRP1 7.3816 8.5918 7.3315 24.3267
Caov-3 CTRP1 7.4372 8.0076 7.4362 23.1746
OAW42 CTRP1 7.5602 7.9835 7.56 21.4111
OV7 CTRP1 7.8058 8.5568 7.7888 18.0244
JHOS-4 CTRP1 7.9125 15.6543 1.9089 15.5434
EFO-27 CTRP1 8.2647 11.7092 7.025 21.4837
COV362 CTRP1 8.4578 9.1188 8.3856 9.1338
⏷ Show the Full List of 23 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Pancreas Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
PaTu 8902 CTRP1 7.1667 9.2982 4.3327 1.4932
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Prostate Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
PaCa-3 CTRP1 7.3304 16.7671 0.9729 21.7185
Cancer Drug Sensitivity Data Curated from 5 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SK-MEL-5 CTRP1 7.1926 7.9338 7.19 26.6798
A-375 CTRP1 7.3213 8.174 7.3126 24.8855
SK-MEL-1 CTRP1 7.8193 9.4351 7.5874 19.4905
SK-MEL-28 CTRP1 7.8782 8.3547 7.8763 16.8805
Hs 852.T CTRP1 9.1271 20.937 0.2007 20.3178
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HT-1080 CTRP1 7.3563 8.3806 7.3327 24.4931
RKN CTRP1 7.4639 9.1827 7.283 24.1413
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Stomach Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
AGS CTRP1 6.6579 8.0404 6.6308 34.4898
MKN74 CTRP1 7.0384 9.4042 4.2302 2.2666
SNG-M CTRP1 6.3312 8.7735 4.1242 4.3791
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Upper Aerodigestive Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SCC-9 CTRP1 7.5075 8.5558 7.4719 22.4218

References

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4 Modulation of constitutive androstane receptor (CAR) and pregnane X receptor (PXR) by 6-arylpyrrolo[2,1-d][1,5]benzothiazepine derivatives, ligands of peripheral benzodiazepine receptor (PBR). Toxicol Lett. 2011 Apr 25;202(2):148-54.
5 Melanoma differentiation associated gene-7, mda-7/interleukin-24, induces apoptosis in prostate cancer cells by promoting mitochondrial dysfunction and inducing reactive oxygen species. Cancer Res. 2003 Dec 1;63(23):8138-44.
6 Improved assays for xenosensor activation based on reverse transfection. Toxicol In Vitro. 2015 Oct;29(7):1759-65. doi: 10.1016/j.tiv.2015.07.011. Epub 2015 Jul 14.