iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1937

Identifiers

  • Canonical SMILES: 
    CN(CCN(C)Cc1coc2cc(C)c(C)cc2c1=O)Cc1cn(-c2cccc(c2)C(F)(F)F)c2ccccc12
  • IUPAC name: 
    6,7-dimethyl-3-{[methyl({2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl}methyl)amino]ethyl})amino]methyl}-4H-chromen-4-one
  • InChi: 
    InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
  • InChiKey: 
    JZNXLPPJRFFECJ-UHFFFAOYSA-N

External links


5327044
CHEMBL255489
307

External search

Bibliography (1)

Publication Name
He M. M.. . Small-Molecule Inhibition of TNF- Science. SPD00000304

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 1 0 0

Targets

PPI family Best activity Diseases MMoA
TNF trimer 5.34 rheumatoid arthritis Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 547.24 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 7.12
TPSA 38.91
RB 9
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 2 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1126/science.1116304 SPD00000304 TNFA
P01375 		TNFA
P01375 		Biochemical assay TNF-α receptor binding ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.66
10.1126/science.1116304 SPD00000304 TNFA
P01375 		TNFA
P01375 		Cellular assay Maximal I𝜅B-α depletion response HeLa pIC50 (half maximal inhibitory concentration, -log10) 5.34
10.1126/science.1116304 SPD00000304 TNFA
P01375 		TNFA
P01375 		Biochemical assay TNF-α detrimerization ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.5278 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE DB06833
0.4396 Latrepirdine DB11725
0.4393 Mebhydrolin DB13808
0.4278 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide DB07040
0.4213 Bradanicline DB06090
0.4207 Mepixanox DB13579
0.4020 MK-0873 DB13029
0.4011 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.3960 CPI-1205 DB14581
0.3878 Acridine Carboxamide DB11880
0.3836 XR5944 DB06364
0.3833 Quisinostat DB12985
0.3817 Amlexanox DB01025
0.3782 N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide DB02799
0.3744 RO-5028442 DB12721