iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 532

Identifiers

  • Canonical SMILES: 
    COC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
  • InChi: 
    InChI=1S/C36H32N4O4/c1-25-21-32(36(43)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)35(42)38-24-27-14-10-9-13-26(27)22-30(38)23-34(41)44-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
  • InChiKey: 
    CUIQYYXLEMZWRC-PMERELPUSA-N

External links


44570044
CHEMBL453466
24687996

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 584.24 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.24
TPSA 84.74
RB 8
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 24 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.55
19027294 24 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.29
Ta Structure Name Drugbank ID
0.5844 Apixaban DB06605
0.4744 PF-06291874 DB15065
0.4741 Meclinertant DB06455
0.4638 Alosetron DB00969
0.4511 Dabigatran etexilate DB06695
0.4440 Rimonabant DB06155
0.4436 Danusertib DB11778
0.4395 Pagoclone DB04903
0.4391 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4368 Surinabant DB13070
0.4357 JHU-75528 C-11 DB14902
0.4355 SNX-5422 DB06070
0.4321 Dabigatran DB14726
0.4269 Eluxadoline DB09272
0.4264 SJ-733 DB12659