iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 991

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccc(NC(=O)c2ccccc2)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C36H40ClN5O3/c1-4-6-20-40(21-7-5-2)36(45)33-32(37)25(3)42(39-33)31-18-17-29(38-34(43)27-14-9-8-10-15-27)23-30(31)35(44)41-22-19-26-13-11-12-16-28(26)24-41/h8-18,23H,4-7,19-22,24H2,1-3H3,(H,38,43)
  • InChiKey: 
    ZSAFZGXHHLMXSO-UHFFFAOYSA-N

External links


44570089
CHEMBL446802
24687308

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. 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 625.28 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 7.35
TPSA 87.54
RB 11
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 38 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.09
Ta Structure Name Drugbank ID
0.5755 Apixaban DB06605
0.4723 Meclinertant DB06455
0.4695 Danusertib DB11778
0.4586 Rimonabant DB06155
0.4562 Surinabant DB13070
0.4557 Alosetron DB00969
0.4436 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA DB06976
0.4348 AT-7519 DB08142
0.4342 JHU-75528 C-11 DB14902
0.4291 BMS-911543 DB12591
0.4210 Tariquidar DB06240
0.4195 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141
0.4190 TAK-593 DB13093
0.4180 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea DB04186
0.4174 Granisetron DB00889