iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1529

Identifiers

  • Canonical SMILES: 
    Cc1cc(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H30N4O3/c1-24-20-31(34(41)37(27-14-4-2-5-15-27)28-16-6-3-7-17-28)35-38(24)32-19-11-10-18-30(32)33(40)36-22-26-13-9-8-12-25(26)21-29(36)23-39/h2-20,29,39H,21-23H2,1H3/t29-/m0/s1
  • InChiKey: 
    LHFGEYLRYXCOMA-LJAQVGFWSA-N

External links


44570038
CHEMBL444140
24686126

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 542.23 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.69
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 5 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.72
Ta Structure Name Drugbank ID
0.5880 Apixaban DB06605
0.4788 Meclinertant DB06455
0.4753 Alosetron DB00969
0.4585 Danusertib DB11778
0.4531 Rimonabant DB06155
0.4453 Surinabant DB13070
0.4387 BMS-911543 DB12591
0.4318 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4298 SD146 DB02729
0.4280 JHU-75528 C-11 DB14902
0.4248 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4248 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide DB06963
0.4245 Flumazenil DB01205
0.4205 Olorinab DB14998
0.4203 Bentiromide DB00522