iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1501

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
  • IUPAC name: 
    N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C30H37ClN4O3/c1-4-6-16-33(17-7-5-2)30(38)28-27(31)21(3)35(32-28)26-15-11-10-14-25(26)29(37)34-19-23-13-9-8-12-22(23)18-24(34)20-36/h8-15,24,36H,4-7,16-20H2,1-3H3/t24-/m0/s1
  • InChiKey: 
    CAKOCBPHBFPMRS-DEOSSOPVSA-N

External links


44570050
CHEMBL467229
24693644

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. 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 536.26 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.63
TPSA 78.67
RB 10
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 35 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.5432 Apixaban DB06605
0.5097 Meclinertant DB06455
0.4779 Alosetron DB00969
0.4669 Rimonabant DB06155
0.4586 Surinabant DB13070
0.4440 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB06986
0.4412 JHU-75528 C-11 DB14902
0.4396 Granisetron DB00889
0.4392 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4391 SD146 DB02729
0.4355 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4340 Raltegravir DB06817
0.4330 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4321 Nemorexant DB15031
0.4298 Implitapide DB04852