iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 168

Identifiers

  • Canonical SMILES: 
    OC(=O)c1csc(n1)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name: 
    2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C21H16N4O3S2/c26-19(27)15-11-29-18(22-15)13-8-7-12-4-3-9-25(16(12)10-13)21(28)24-20-23-14-5-1-2-6-17(14)30-20/h1-2,5-8,10-11H,3-4,9H2,(H,26,27)(H,23,24,28)
  • InChiKey: 
    MPBQJXNTYAFDCG-UHFFFAOYSA-N

External links


46840791

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 436.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.02
TPSA 95.42
RB 3
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 1 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.92
WO2010080478 1 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.71
Ta Structure Name Drugbank ID
0.4688 Tozadenant DB12203
0.4460 4SC-203 DB12669
0.4326 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
0.4307 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea DB07360
0.4281 SAR-125844 DB15382
0.4137 Alpelisib DB12015
0.4132 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07792
0.4128 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.4116 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07066
0.4060 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4059 Talarozole DB13083
0.4043 Lintitript DB04867
0.4000 SRT-2104 DB12186
0.3986 SNS-314 DB06134
0.3891 Snubh-nm-333 F-18 DB15457