iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1883

Identifiers

  • Common name: CBP006
  • Canonical SMILES: 
    CNC(=O)c1cc(Br)c[nH]1
  • IUPAC name: 
    4-bromo-N-methyl-1H-pyrrole-2-carboxamide
  • InChi: 
    InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)
  • InChiKey: 
    HQGRBJIXXLIGLE-UHFFFAOYSA-N

External links


2766364
CHEMBL4077137
PKU

External search

Bibliography (1)

Publication Name
Spiliotopoulos Dimitrios, Zhu Jian, Wamhoff Eike-Christian, Deerain Nicholas, Marchand Jean-Rémy, Aretz Jonas, Rademacher Christoph, Caflisch Amedeo. . Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain Bioorganic & Medicinal Chemistry Letters. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 201.97 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 0.82
TPSA 44.89
RB 1
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.04.001 1 CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.40
10.1016/j.bmcl.2017.04.001 1 CBP
Q92793 		H4
P62805 		Biochemical assay BROMOSCAN pKd (dissociation constant, -log10) 5.40
Ta Structure Name Drugbank ID
0.4779 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4757 Fica DB03384
0.4732 CP-526423 DB02089
0.4405 5-Bromonicotinamide DB01854
0.4320 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.4299 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4198 N-methylnicotinamide DB08840
0.4133 Pyrrole-2-Carboxylate DB02543
0.4100 Bromochlorosalicylanilide DB13696
0.4000 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4000 Nikethamide DB13655
0.3846 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide DB07288
0.3838 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.3830 Atevirdine DB12264
0.3828 FG-2216 DB08687