iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 846

Identifiers

  • Canonical SMILES: 
    C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    5-methyl-1-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H30N4O2/c1-24-21-26-13-9-10-14-27(26)23-36(24)33(39)30-19-11-12-20-32(30)38-25(2)22-31(35-38)34(40)37(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,22,24H,21,23H2,1-2H3/t24-/m1/s1
  • InChiKey: 
    DJDZWMABYCHMDB-XMMPIXPASA-N

External links


44570082
CHEMBL514298
24715677
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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 526.24 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.74
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 27 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.96
19027294 27 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.28
Ta Structure Name Drugbank ID
0.6062 Apixaban DB06605
0.4771 Alosetron DB00969
0.4659 Rimonabant DB06155
0.4630 Meclinertant DB06455
0.4574 Surinabant DB13070
0.4538 Danusertib DB11778
0.4460 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4394 JHU-75528 C-11 DB14902
0.4384 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4350 Bentiromide DB00522
0.4340 BMS-911543 DB12591
0.4318 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide DB06963
0.4307 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4300 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4249 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02551