iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1289

Identifiers

  • Canonical SMILES: 
    C[C@H](O)c1cc(NC(=O)c2ccc(cc2)-n2[nH]c3c4cnn(C)c4nc(-c4cccc(c4)C(F)(F)F)c3c2=O)ccc1Cl
  • InChi: 
    InChI=1S/C30H22ClF3N6O3/c1-15(41)21-13-19(8-11-23(21)31)36-28(42)16-6-9-20(10-7-16)40-29(43)24-25(17-4-3-5-18(12-17)30(32,33)34)37-27-22(26(24)38-40)14-35-39(27)2/h3-15,38,41H,1-2H3,(H,36,42)/t15-/m0/s1
  • InChiKey: 
    ASMPLUBYRPDNGZ-HNNXBMFYSA-N

External links


168318007

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. 36y

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 606.14 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 6.34
TPSA 112.38
RB 6
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 36y CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.4758 Merestinib DB12381
0.4713 Riociguat DB08931
0.4696 ATX-914 DB12673
0.4691 Risdiplam DB15305
0.4656 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
0.4596 E-6005 DB12776
0.4572 Vericiguat DB15456
0.4546 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4519 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4484 Ravoxertinib DB15281
0.4476 TAS-116 DB14876
0.4458 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4458 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4449 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08539
0.4444 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218