iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 858

Identifiers

  • Canonical SMILES: 
    CN(C)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C36H35N5O2/c1-26-22-33(36(43)40(29-16-6-4-7-17-29)30-18-8-5-9-19-30)37-41(26)34-21-13-12-20-32(34)35(42)39-24-28-15-11-10-14-27(28)23-31(39)25-38(2)3/h4-22,31H,23-25H2,1-3H3/t31-/m0/s1
  • InChiKey: 
    KIRNMAGSVAWHCO-HKBQPEDESA-N

External links


44570045
CHEMBL500574
24710782

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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 569.28 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 6.40
TPSA 61.68
RB 7
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 25 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.82
19027294 25 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.17
Ta Structure Name Drugbank ID
0.5974 Apixaban DB06605
0.4661 Danusertib DB11778
0.4650 Bentiromide DB00522
0.4643 Alosetron DB00969
0.4606 Rimonabant DB06155
0.4580 Meclinertant DB06455
0.4525 Surinabant DB13070
0.4404 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4389 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141
0.4372 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4349 JHU-75528 C-11 DB14902
0.4330 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4315 Eluxadoline DB09272
0.4296 BMS-911543 DB12591
0.4292 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB06887