iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1125

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccc(NC(=O)Cc2ccccc2)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C37H42ClN5O3/c1-4-6-20-41(21-7-5-2)37(46)35-34(38)26(3)43(40-35)32-18-17-30(39-33(44)23-27-13-9-8-10-14-27)24-31(32)36(45)42-22-19-28-15-11-12-16-29(28)25-42/h8-18,24H,4-7,19-23,25H2,1-3H3,(H,39,44)
  • InChiKey: 
    MEFONFJTPZVJTA-UHFFFAOYSA-N

External links


44570090
CHEMBL449546
24688683

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. 39

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 639.30 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 7.33
TPSA 87.54
RB 12
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 39 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.40
19027294 39 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.63
Ta Structure Name Drugbank ID
0.5726 Apixaban DB06605
0.4735 Danusertib DB11778
0.4708 Meclinertant DB06455
0.4572 Rimonabant DB06155
0.4549 Surinabant DB13070
0.4481 Alosetron DB00969
0.4370 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
0.4331 JHU-75528 C-11 DB14902
0.4301 Ubrogepant DB15328
0.4291 SJ-733 DB12659
0.4281 BMS-911543 DB12591
0.4274 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4251 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4196 Pagoclone DB04903
0.4152 AT-7519 DB08142