iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1060

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1)-n1[nH]c2c3ccsc3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C21H11F4N3OS/c22-13-4-6-14(7-5-13)28-20(29)16-17(11-2-1-3-12(10-11)21(23,24)25)26-19-15(8-9-30-19)18(16)27-28/h1-10,27H
  • InChiKey: 
    QPWYDVZRXMIKKO-UHFFFAOYSA-N

External links


11683381
9858109

External search

Bibliography (1)

Publication Name
Green NJ, Xiang J, Chen J, Chen L, Davies AM, Erbe D, Tam S, Tobin JF. . Structure-activity studies of a series of dipyrazolo[3,4-b:3',4'-d]pyridin-3-ones binding to the immune regulatory protein B7.1. Bioorganic & medicinal chemistry. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 429.06 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.56
TPSA 45.23
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
12788368 7 CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.22
Ta Structure Name Drugbank ID
0.4770 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4280 MK-0249 DB11910
0.4273 CP-94707 DB07578
0.4153 Ravoxertinib DB15281
0.4143 Dilmapimod DB12140
0.4108 Sufugolix DB06494
0.4101 ABT-288 DB15192
0.4071 Tepotinib DB15133
0.4029 Relugolix DB11853
0.4029 Merestinib DB12381
0.4025 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4023 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.4008 Lorecivivint DB14883
0.3926 Zopolrestat DB08772
0.3891 AT-001 DB15121