iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1211

Identifiers

  • Canonical SMILES: 
    CN(C(=O)c1cc(C)n(n1)-c1ccccc1C(=O)N1CCc2ccccc2C1)c1ccccc1
  • IUPAC name: 
    1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,5-dimethyl-N-phenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C28H26N4O2/c1-20-18-25(28(34)30(2)23-12-4-3-5-13-23)29-32(20)26-15-9-8-14-24(26)27(33)31-17-16-21-10-6-7-11-22(21)19-31/h3-15,18H,16-17,19H2,1-2H3
  • InChiKey: 
    NOGQTOFLBRZTMI-UHFFFAOYSA-N

External links


44570033
CHEMBL466801
24693013

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 450.21 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 4.66
TPSA 58.44
RB 4
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 10 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
Ta Structure Name Drugbank ID
0.6182 Apixaban DB06605
0.4858 Alosetron DB00969
0.4732 Rimonabant DB06155
0.4701 Meclinertant DB06455
0.4643 Surinabant DB13070
0.4612 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4609 Danusertib DB11778
0.4462 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4460 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4457 JHU-75528 C-11 DB14902
0.4450 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4387 Elacridar DB04881
0.4359 Bentiromide DB00522
0.4338 Nifenazone DB13407
0.4330 Tariquidar DB06240