iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 423

Identifiers

  • Canonical SMILES: 
    CCOc1ccc(cc1)-c1sc(nc1C(O)=O)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name: 
    2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-5-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C29H24N4O4S2/c1-2-37-20-13-11-18(12-14-20)25-24(27(34)35)31-26(39-25)19-10-9-17-6-5-15-33(22(17)16-19)29(36)32-28-30-21-7-3-4-8-23(21)38-28/h3-4,7-14,16H,2,5-6,15H2,1H3,(H,34,35)(H,30,32,36)
  • InChiKey: 
    ZHZAYMPWFBZMHS-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None. 75

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 556.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 6.86
TPSA 104.65
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
WO2010080478 75 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.57
WO2010080478 75 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 9.00
Ta Structure Name Drugbank ID
0.4713 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4549 Tozadenant DB12203
0.4542 4SC-203 DB12669
0.4527 SRT-2104 DB12186
0.4485 Alpelisib DB12015
0.4240 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA DB07622
0.4198 SAR-125844 DB15382
0.4162 Quizartinib DB12874
0.4146 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea DB07362
0.4022 Febuxostat DB04854
0.3962 BMS-986141 DB14942
0.3942 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea DB07360
0.3883 GW-590735 DB07215
0.3868 SB-649868 DB14822
0.3846 Lintitript DB04867