iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 551

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1cc(C)n(n1)-c1ccc(OCC(O)=O)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid
  • InChi: 
    InChI=1S/C31H38N4O5/c1-4-6-15-33(16-7-5-2)31(39)27-18-22(3)35(32-27)28-13-12-25(40-21-29(36)37)19-26(28)30(38)34-17-14-23-10-8-9-11-24(23)20-34/h8-13,18-19H,4-7,14-17,20-21H2,1-3H3,(H,36,37)
  • InChiKey: 
    WWVRGDMGTBVQEM-UHFFFAOYSA-N

External links


44570094
CHEMBL473446
24696186

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. 44

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 546.28 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.97
TPSA 104.97
RB 12
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 44 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.00
19027294 44 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.25
Ta Structure Name Drugbank ID
0.5949 Apixaban DB06605
0.4956 PF-06291874 DB15065
0.4924 Meclinertant DB06455
0.4846 Alosetron DB00969
0.4672 Rimonabant DB06155
0.4638 ISO-1 F-18 DB14900
0.4625 Nemorexant DB15031
0.4576 JHU-75528 C-11 DB14902
0.4480 Lorlatinib DB12130
0.4474 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4457 Rebastinib DB13005
0.4450 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB04469
0.4449 Eluxadoline DB09272
0.4428 Surinabant DB13070
0.4400 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE DB08424