iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 674

Identifiers

  • Canonical SMILES: 
    CN(C(=O)c1cc(C)n(n1)-c1ccccc1C(=O)N1CCc2ccccc2C1)c1ccccc1F
  • IUPAC name: 
    1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C28H25FN4O2/c1-19-17-24(28(35)31(2)26-14-8-6-12-23(26)29)30-33(19)25-13-7-5-11-22(25)27(34)32-16-15-20-9-3-4-10-21(20)18-32/h3-14,17H,15-16,18H2,1-2H3
  • InChiKey: 
    QKQSYEKLLLWTHO-UHFFFAOYSA-N

External links


44570079
CHEMBL480008
24698359

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. 14

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.20 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 4.81
TPSA 58.44
RB 4
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 14 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.5913 Apixaban DB06605
0.4640 Alosetron DB00969
0.4609 Rebastinib DB13005
0.4603 Rimonabant DB06155
0.4600 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4585 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4577 Meclinertant DB06455
0.4521 Surinabant DB13070
0.4484 Danusertib DB11778
0.4398 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4375 Flumazenil DB01205
0.4345 JHU-75528 C-11 DB14902
0.4339 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.4332 Seltorexant DB14961
0.4318 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141