iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1588

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccc(NC(=O)COc2ccccc2)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C37H42ClN5O4/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-29(39-33(44)25-47-30-15-9-8-10-16-30)23-31(32)36(45)42-22-19-27-13-11-12-14-28(27)24-42/h8-18,23H,4-7,19-22,24-25H2,1-3H3,(H,39,44)
  • InChiKey: 
    JGHBSKWHWQNIKH-UHFFFAOYSA-N

External links


44570091
CHEMBL504480
24709962

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. 40

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 655.29 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 7.01
TPSA 96.77
RB 13
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 40 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.40
19027294 40 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.62
Ta Structure Name Drugbank ID
0.5742 Apixaban DB06605
0.4964 Meclinertant DB06455
0.4672 Danusertib DB11778
0.4533 JHU-75528 C-11 DB14902
0.4480 Alosetron DB00969
0.4464 Rimonabant DB06155
0.4444 Surinabant DB13070
0.4373 Doramapimod DB03044
0.4312 Brilacidin DB12997
0.4264 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.4237 TAK-593 DB13093
0.4235 PF-06291874 DB15065
0.4226 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4208 Tariquidar DB06240
0.4205 Lorlatinib DB12130