iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1850

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1ccccc1Oc1ccccc1
  • IUPAC name: 
    2-methyl-5-(2-phenoxyphenyl)-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C18H16N2O2/c1-12-15(18(19)21)11-16(20-12)14-9-5-6-10-17(14)22-13-7-3-2-4-8-13/h2-11,20H,1H3,(H2,19,21)
  • InChiKey: 
    GIOFUGBJPWWPNJ-UHFFFAOYSA-N

External links


86299218
CHEMBL4065327
87S

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 292.12 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.17
TPSA 68.11
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 8 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.57
10.1016/j.bmcl.2017.02.057 8 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.01
10.1016/j.bmcl.2017.02.057 8 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.35
Ta Structure Name Drugbank ID
0.5036 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.5000 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4856 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4722 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4710 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4556 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4534 Losmapimod DB12270
0.4522 Talnetant DB06429
0.4437 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.4429 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4429 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4357 Oxycinchophen DB13596
0.4318 CRA_8696 DB03159
0.4286 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4244 CRA_17312 DB02084