iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 27

Identifiers

  • Canonical SMILES: 
    CCN(C(=O)c1cc(C)n(n1)-c1ccccc1C(=O)N1CCc2ccccc2C1)c1ccccc1
  • IUPAC name: 
    1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-ethyl-5-methyl-N-phenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C29H28N4O2/c1-3-32(24-13-5-4-6-14-24)29(35)26-19-21(2)33(30-26)27-16-10-9-15-25(27)28(34)31-18-17-22-11-7-8-12-23(22)20-31/h4-16,19H,3,17-18,20H2,1-2H3
  • InChiKey: 
    DNHJKFTYIWNMAF-UHFFFAOYSA-N

External links


44570080
CHEMBL480009
24698360

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. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.22 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 5.02
TPSA 58.44
RB 5
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 15 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.72
Ta Structure Name Drugbank ID
0.6273 Apixaban DB06605
0.4883 Alosetron DB00969
0.4781 Meclinertant DB06455
0.4694 Rimonabant DB06155
0.4691 Danusertib DB11778
0.4606 Surinabant DB13070
0.4567 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4486 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4423 JHU-75528 C-11 DB14902
0.4416 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4410 Granisetron DB00889
0.4406 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4346 Elacridar DB04881
0.4315 Bentiromide DB00522
0.4299 Nifenazone DB13407