iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 891

Identifiers

  • Canonical SMILES: 
    Cc1cc(nn1-c1ccccc1C(=O)N1CCc2ccccc2C1)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C33H28N4O2/c1-24-22-30(33(39)36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)34-37(24)31-19-11-10-18-29(31)32(38)35-21-20-25-12-8-9-13-26(25)23-35/h2-19,22H,20-21,23H2,1H3
  • InChiKey: 
    GTQPMXUXXJDUHK-UHFFFAOYSA-N

External links


25181391
CHEMBL517577
24716934

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 512.22 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.32
TPSA 58.44
RB 5
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 18 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.10
19027294 18 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 4.91
Ta Structure Name Drugbank ID
0.6071 Apixaban DB06605
0.4768 Alosetron DB00969
0.4656 Rimonabant DB06155
0.4628 Meclinertant DB06455
0.4570 Surinabant DB13070
0.4534 Danusertib DB11778
0.4524 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4389 BMS-911543 DB12591
0.4389 JHU-75528 C-11 DB14902
0.4378 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4372 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4363 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4306 Elacridar DB04881
0.4271 Bentiromide DB00522
0.4260 Nifenazone DB13407