iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 348

Identifiers

  • Canonical SMILES: 
    CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    ethyl (3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
  • InChi: 
    InChI=1S/C36H32N4O4/c1-3-44-36(43)33-23-26-14-10-11-15-27(26)24-38(33)34(41)30-20-12-13-21-32(30)40-25(2)22-31(37-40)35(42)39(28-16-6-4-7-17-28)29-18-8-5-9-19-29/h4-22,33H,3,23-24H2,1-2H3/t33-/m0/s1
  • InChiKey: 
    ZXTIICGPERGQGI-XIFFEERXSA-N

External links


44570043
CHEMBL446480
24686926

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 584.24 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.51
TPSA 84.74
RB 8
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 23 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.25
19027294 23 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 4.74
Ta Structure Name Drugbank ID
0.5640 Apixaban DB06605
0.5019 Meclinertant DB06455
0.4685 Quinapril DB00881
0.4662 Danusertib DB11778
0.4602 Moexipril DB00691
0.4506 Eluxadoline DB09272
0.4502 Rimonabant DB06155
0.4480 Surinabant DB13070
0.4463 Alosetron DB00969
0.4450 Bentiromide DB00522
0.4412 Virginiamycin S1 DB04805
0.4390 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4321 Telotristat ethyl DB12095
0.4316 JHU-75528 C-11 DB14902
0.4315 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB06887