iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1847

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1ccccc1N
  • IUPAC name: 
    5-(2-aminophenyl)-2-methyl-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C12H13N3O/c1-7-9(12(14)16)6-11(15-7)8-4-2-3-5-10(8)13/h2-6,15H,13H2,1H3,(H2,14,16)
  • InChiKey: 
    UBOQKPCXNYZXEW-UHFFFAOYSA-N

External links


86299506
CHEMBL4073935

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 215.11 g/mol
HBA 4
HBD 5
HBA + HBD 9
AlogP 0.84
TPSA 84.90
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
10.1016/j.bmcl.2017.02.057 4 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 4.66
Ta Structure Name Drugbank ID
0.5526 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.5467 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.5289 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.5287 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.5145 Losmapimod DB12270
0.5143 Cinchophen DB13551
0.4878 Brequinar Analog DB03480
0.4839 Brequinar DB03523
0.4839 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.4722 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE DB06918
0.4712 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB06923
0.4672 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4667 Esaxerenone DB15207
0.4615 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE DB04608
0.4604 Talnetant DB06429