iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 824

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(N)=O)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • InChi: 
    InChI=1S/C21H15FN6O2/c1-27-20-15(10-24-27)18-16(17(25-20)11-4-2-5-12(8-11)19(23)29)21(30)28(26-18)14-7-3-6-13(22)9-14/h2-10,26H,1H3,(H2,23,29)
  • InChiKey: 
    CLYOOMMYYGDKEO-UHFFFAOYSA-N

External links


168318068

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. 6t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 5.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.12 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.11
TPSA 106.14
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 6t CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.82
Ta Structure Name Drugbank ID
0.4958 Riociguat DB08931
0.4797 Vericiguat DB15456
0.4703 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4701 Merestinib DB12381
0.4698 Dilmapimod DB12140
0.4693 ATX-914 DB12673
0.4650 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide DB08349
0.4615 Tepotinib DB15133
0.4434 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4406 Risdiplam DB15305
0.4346 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4340 Ravoxertinib DB15281
0.4312 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4298 Lorecivivint DB14883
0.4292 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054