iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 225

Identifiers

  • Canonical SMILES: 
    CCN(CC)C(=O)c1nn(c(C)c1Br)-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
  • IUPAC name: 
    4-bromo-N,N-diethyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C26H29BrN4O3/c1-4-29(5-2)26(34)24-23(27)17(3)31(28-24)22-13-9-8-12-21(22)25(33)30-15-19-11-7-6-10-18(19)14-20(30)16-32/h6-13,20,32H,4-5,14-16H2,1-3H3/t20-/m0/s1
  • InChiKey: 
    MBRSVHOHDRQYGO-FQEVSTJZSA-N

External links


44570086
CHEMBL520607
24718492

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 524.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.86
TPSA 78.67
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 32 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.44
Ta Structure Name Drugbank ID
0.5481 Apixaban DB06605
0.4954 Alosetron DB00969
0.4903 Meclinertant DB06455
0.4646 Rimonabant DB06155
0.4618 Surinabant DB13070
0.4440 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4361 SD146 DB02729
0.4358 Danusertib DB11778
0.4348 PF-06291874 DB15065
0.4318 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4280 JHU-75528 C-11 DB14902
0.4267 Implitapide DB04852
0.4245 Flumazenil DB01205
0.4239 Eluxadoline DB09272
0.4223 Granisetron DB00889