iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 40

Identifiers

  • Canonical SMILES: 
    Cc1c(Cl)c(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
  • InChiKey: 
    MLZCQGFPFQDFLC-NDEPHWFRSA-N

External links


25113117
CHEMBL503454
24711379
DRO

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 575.21 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.19
TPSA 84.46
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 31 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.52
19027294 31 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.79
Ta Structure Name Drugbank ID
0.5875 Apixaban DB06605
0.4647 Meclinertant DB06455
0.4563 Rimonabant DB06155
0.4530 Alosetron DB00969
0.4485 Surinabant DB13070
0.4394 Danusertib DB11778
0.4368 JHU-75528 C-11 DB14902
0.4252 Bentiromide DB00522
0.4237 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4234 Pagoclone DB04903
0.4217 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4214 BMS-911543 DB12591
0.4214 TAK-593 DB13093
0.4196 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4192 AT-7519 DB08142