iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 628

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cncc(Br)c1)c1c2[nH]n(-c2cccc(F)c2)c1=O
  • IUPAC name: 
    4-(5-bromopyridin-3-yl)-2-(3-fluorophenyl)-6-methyl-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-3-one
  • InChi: 
    InChI=1S/C19H12BrFN6O/c1-26-18-14(9-23-26)17-15(16(24-18)10-5-11(20)8-22-7-10)19(28)27(25-17)13-4-2-3-12(21)6-13/h2-9,25H,1H3
  • InChiKey: 
    ZZZLTIZZQSOSDT-UHFFFAOYSA-N

External links


20792006
19628818

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. 6u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.02 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.81
TPSA 75.94
RB 2
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 6u CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.4746 ATX-914 DB12673
0.4692 Merestinib DB12381
0.4594 Lorecivivint DB14883
0.4585 Riociguat DB08931
0.4498 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4464 PP-121 DB08052
0.4461 Risdiplam DB15305
0.4454 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4444 Vericiguat DB15456
0.4412 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4372 Tepotinib DB15133
0.4320 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide DB07179
0.4310 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4307 (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
0.4299 Variolin B DB08694