iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 794

Identifiers

  • Canonical SMILES: 
    Cc1c(Br)c(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H29BrN4O3/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: 
    WMVUQWDTVUNQBN-NDEPHWFRSA-N

External links


44570084
CHEMBL509788
24712931

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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 620.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.46
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 29 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.40
19027294 29 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.62
Ta Structure Name Drugbank ID
0.5761 Apixaban DB06605
0.4667 Meclinertant DB06455
0.4615 Alosetron DB00969
0.4528 Rimonabant DB06155
0.4525 Danusertib DB11778
0.4506 Surinabant DB13070
0.4286 BMS-911543 DB12591
0.4184 JHU-75528 C-11 DB14902
0.4135 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4115 PF-06291874 DB15065
0.4086 Flumazenil DB01205
0.4077 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4076 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide DB06963
0.4068 Olorinab DB14998
0.4066 SD146 DB02729