iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 197

Identifiers

  • Canonical SMILES: 
    Cc1cc(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C34H31N5O2/c1-24-20-31(34(41)38(27-14-4-2-5-15-27)28-16-6-3-7-17-28)36-39(24)32-19-11-10-18-30(32)33(40)37-23-26-13-9-8-12-25(26)21-29(37)22-35/h2-20,29H,21-23,35H2,1H3/t29-/m0/s1
  • InChiKey: 
    WXEKNTLHAOLXLP-LJAQVGFWSA-N

External links


44570039
CHEMBL453380
24687743
DRO

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 541.25 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.58
TPSA 84.46
RB 6
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 19 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.96
19027294 19 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 4.94
Ta Structure Name Drugbank ID
0.5982 Apixaban DB06605
0.4706 Alosetron DB00969
0.4603 Rimonabant DB06155
0.4600 Danusertib DB11778
0.4577 Meclinertant DB06455
0.4521 Surinabant DB13070
0.4500 Bentiromide DB00522
0.4465 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4345 JHU-75528 C-11 DB14902
0.4324 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4310 Eluxadoline DB09272
0.4291 BMS-911543 DB12591
0.4260 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide DB06963
0.4253 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141
0.4244 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137