iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 525

Identifiers

  • Canonical SMILES: 
    COc1cccc(c1)-c1nc2n(C)ncc2c2[nH]n(-c3cccc(F)c3)c(=O)c12
  • InChi: 
    InChI=1S/C21H16FN5O2/c1-26-20-16(11-23-26)19-17(18(24-20)12-5-3-8-15(9-12)29-2)21(28)27(25-19)14-7-4-6-13(22)10-14/h3-11,25H,1-2H3
  • InChiKey: 
    FRWCXXLFEUORIB-UHFFFAOYSA-N

External links


168318190

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. 15c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 389.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.10
TPSA 72.28
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 15c CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.09
Ta Structure Name Drugbank ID
0.4866 ATX-914 DB12673
0.4812 Riociguat DB08931
0.4798 Merestinib DB12381
0.4715 Vericiguat DB15456
0.4604 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4558 AZD-5423 DB12280
0.4498 MK-6186 DB12999
0.4468 Tepotinib DB15133
0.4465 MK-0249 DB11910
0.4440 Neflamapimod DB07138
0.4426 Dilmapimod DB12140
0.4409 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4390 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
0.4363 AMG-337 DB15639
0.4336 (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE DB06888