iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1515

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1)-n1[nH]c2c3cnn(Cc4ccccc4)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • InChi: 
    InChI=1S/C27H17F4N5O/c28-19-9-11-20(12-10-19)36-26(37)22-23(17-7-4-8-18(13-17)27(29,30)31)33-25-21(24(22)34-36)14-32-35(25)15-16-5-2-1-3-6-16/h1-14,34H,15H2
  • InChiKey: 
    SGHKYMCDSXFGCM-UHFFFAOYSA-N

External links


168317960

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 503.14 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.86
TPSA 63.05
RB 5
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 32 CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.5234 Riociguat DB08931
0.5112 ATX-914 DB12673
0.5062 Vericiguat DB15456
0.4855 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
0.4828 Tepotinib DB15133
0.4789 MK-0249 DB11910
0.4721 Dilmapimod DB12140
0.4629 CVT-6883 DB05936
0.4591 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4585 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4546 Rilematovir DB15672
0.4538 Risdiplam DB15305
0.4487 Ravoxertinib DB15281
0.4438 Methaqualone DB04833
0.4353 Decoglurant DB11923