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

References

1 DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res. 2008 Jan;36(Database issue):D901-6.
2 Specific ligands of the peripheral benzodiazepine receptor induce apoptosis and cell cycle arrest in human colorectal cancer cells. Br J Cancer. 2001 Nov 30;85(11):1771-80.
3 Peripheral benzodiazepine receptor ligands induce apoptosis and cell cycle arrest in human hepatocellular carcinoma cells and enhance chemosensitivity to paclitaxel, docetaxel, doxorubicin and the Bcl-2 inhibitor HA14-1. J Hepatol. 2004 Nov;41(5):799-807. doi: 10.1016/j.jhep.2004.07.015.
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.