iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 156

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1cc(C)n(n1)-c1ccccc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C29H36N4O2/c1-4-6-17-31(18-7-5-2)29(35)26-20-22(3)33(30-26)27-15-11-10-14-25(27)28(34)32-19-16-23-12-8-9-13-24(23)21-32/h8-15,20H,4-7,16-19,21H2,1-3H3
  • InChiKey: 
    FMDKBLIVRUNPCH-UHFFFAOYSA-N

External links


44570049
CHEMBL513318
24716121

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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 472.28 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 5.65
TPSA 58.44
RB 9
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 34 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.64
Ta Structure Name Drugbank ID
0.5766 Apixaban DB06605
0.5147 Alosetron DB00969
0.5000 Meclinertant DB06455
0.4918 Granisetron DB00889
0.4852 Rimonabant DB06155
0.4804 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4756 Surinabant DB13070
0.4750 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4604 Seltorexant DB14961
0.4564 JHU-75528 C-11 DB14902
0.4489 Eluxadoline DB09272
0.4486 PF-06291874 DB15065
0.4434 SD146 DB02729
0.4431 Raltegravir DB06817
0.4419 Acumapimod DB15448