iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1849

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1ccccc1Nc1ccccc1
  • IUPAC name: 
    2-methyl-5-[2-(phenylamino)phenyl]-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C18H17N3O/c1-12-15(18(19)22)11-17(20-12)14-9-5-6-10-16(14)21-13-7-3-2-4-8-13/h2-11,20-21H,1H3,(H2,19,22)
  • InChiKey: 
    UBFGQVREMCMKPU-UHFFFAOYSA-N

External links


86299086
CHEMBL4086753

External search

Bibliography (1)

Publication Name
Hasvold Lisa A., Sheppard George S., Wang Le, Fidanze Steven D., Liu Dachun, Pratt John K., Mantei Robert A., Wada Carol K., Hubbard Robbert, Shen Yu, Lin Xiaoyu, Huang Xiaoli, Warder Scott E., Wilcox Denise, Li Leiming, Buchanan F. Greg, Smithee Lauren, Albert Daniel H., Magoc Terrance J., Park Chang H., Petros Andrew M., Panchal Sanjay C., Sun Chaohong, Kovar Peter, Soni Nirupama B., Elmore Steven W., Kati Warren M., McDaniel Keith F.. . Methylpyrrole inhibitors of BET bromodomains Bioorganic & Medicinal Chemistry Letters. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.35 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 291.14 g/mol
HBA 4
HBD 4
HBA + HBD 8
AlogP 3.11
TPSA 70.91
RB 4
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 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.02.057 7 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.35
10.1016/j.bmcl.2017.02.057 7 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 5.16
10.1016/j.bmcl.2017.02.057 7 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.55
Ta Structure Name Drugbank ID
0.5153 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.5000 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4933 Losmapimod DB12270
0.4884 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4856 Esaxerenone DB15207
0.4706 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4583 Atorvastatin DB01076
0.4500 Cinchophen DB13551
0.4451 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE DB08221
0.4370 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4360 VX-702 DB05470
0.4348 Brequinar Analog DB03480
0.4342 Talnetant DB06429
0.4316 Brequinar DB03523
0.4316 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010