iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 530

Identifiers

  • Canonical SMILES: 
    Cc1cc(nn1-c1ccccc1C(=O)N1CCc2ccccc2C1)C(=O)N(C1CCCCC1)c1ccccc1
  • IUPAC name: 
    N-cyclohexyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N-phenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C33H34N4O2/c1-24-22-30(33(39)36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)34-37(24)31-19-11-10-18-29(31)32(38)35-21-20-25-12-8-9-13-26(25)23-35/h2,4-5,8-15,18-19,22,28H,3,6-7,16-17,20-21,23H2,1H3
  • InChiKey: 
    AYRPCROHAVCMHQ-UHFFFAOYSA-N

External links


44570037
CHEMBL516633
24716529

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 518.27 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.46
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 17 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.85
19027294 17 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.39
Ta Structure Name Drugbank ID
0.6473 Apixaban DB06605
0.5099 Meclinertant DB06455
0.4909 Alosetron DB00969
0.4748 Granisetron DB00889
0.4722 Rimonabant DB06155
0.4658 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4636 Surinabant DB13070
0.4603 Danusertib DB11778
0.4519 Ezetimibe DB00973
0.4470 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4457 JHU-75528 C-11 DB14902
0.4449 Pagoclone DB04903
0.4392 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
0.4389 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141
0.4380 SD146 DB02729