iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 791

Identifiers

  • Canonical SMILES: 
    Fc1cccc(c1)-n1[nH]c2ccnc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C19H11F4N3O/c20-13-5-2-6-14(10-13)26-18(27)16-15(25-26)7-8-24-17(16)11-3-1-4-12(9-11)19(21,22)23/h1-10,25H
  • InChiKey: 
    ZUICVKRDFXDHDH-UHFFFAOYSA-N

External links


168318179

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 5.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 373.08 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.32
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 24 CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.89
Ta Structure Name Drugbank ID
0.4742 MK-0249 DB11910
0.4641 ABT-288 DB15192
0.4620 Antipyrine DB01435
0.4615 Merestinib DB12381
0.4590 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.4554 Ravoxertinib DB15281
0.4493 Riociguat DB08931
0.4438 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4400 AZD-5423 DB12280
0.4386 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07712
0.4359 EVT-101 DB05956
0.4345 Methaqualone DB04833
0.4340 Vericiguat DB15456
0.4338 Dilmapimod DB12140
0.4326 ATX-914 DB12673