iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 562

Identifiers

  • Canonical SMILES: 
    COCc1cccc(NC(=O)c2ccc(cc2)-n2[nH]c3c4cnn(C)c4nc(-c4cccc(c4)C(F)(F)F)c3c2=O)c1
  • InChi: 
    InChI=1S/C30H23F3N6O3/c1-38-27-23(15-34-38)26-24(25(36-27)19-6-4-7-20(14-19)30(31,32)33)29(41)39(37-26)22-11-9-18(10-12-22)28(40)35-21-8-3-5-17(13-21)16-42-2/h3-15,37H,16H2,1-2H3,(H,35,40)
  • InChiKey: 
    MBVYLWKRXZIQHH-UHFFFAOYSA-N

External links


168318169

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. 36u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 572.18 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.96
TPSA 101.38
RB 7
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 36u CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.4978 E-6005 DB12776
0.4940 Riociguat DB08931
0.4923 Merestinib DB12381
0.4794 Risdiplam DB15305
0.4788 Vericiguat DB15456
0.4706 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
0.4689 ATX-914 DB12673
0.4632 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4622 Zaleplon DB00962
0.4569 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4564 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4549 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4542 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4523 Decoglurant DB11923
0.4502 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide DB07179