iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 990

Identifiers

  • Canonical SMILES: 
    Cc1c(Cl)c(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H29ClN4O3/c1-23-31(35)32(34(42)38(26-14-4-2-5-15-26)27-16-6-3-7-17-27)36-39(23)30-19-11-10-18-29(30)33(41)37-21-25-13-9-8-12-24(25)20-28(37)22-40/h2-19,28,40H,20-22H2,1H3/t28-/m0/s1
  • InChiKey: 
    ITMKSGOOPACEDG-NDEPHWFRSA-N

External links


44570085
CHEMBL460173
24690692

External search

Bibliography (1)

Publication Name
Porter J, Payne A, de Candole B, Ford D, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Whitcombe I, Davis J, Stubberfield C. . Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors. Bioorganic & medicinal chemistry letters. 30

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 576.19 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.29
TPSA 78.67
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 30 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.30
19027294 30 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.64
Ta Structure Name Drugbank ID
0.5779 Apixaban DB06605
0.4851 Meclinertant DB06455
0.4576 Alosetron DB00969
0.4494 Rimonabant DB06155
0.4420 Surinabant DB13070
0.4382 Danusertib DB11778
0.4380 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB06986
0.4306 BMS-911543 DB12591
0.4306 JHU-75528 C-11 DB14902
0.4223 Pagoclone DB04903
0.4205 TAK-593 DB13093
0.4173 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4131 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4120 AT-7519 DB08142
0.4108 Flumazenil DB01205