iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1832

Identifiers

  • Canonical SMILES: 
    Brc1cccc(c1)-c1nc2sc3CCCCCc3c2c(=O)[nH]1
  • IUPAC name: 
    5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one
  • InChi: 
    InChI=1S/C17H15BrN2OS/c18-11-6-4-5-10(9-11)15-19-16(21)14-12-7-2-1-3-8-13(12)22-17(14)20-15/h4-6,9H,1-3,7-8H2,(H,19,20,21)
  • InChiKey: 
    PIIYXVDVTHQQPW-UHFFFAOYSA-N

External links


1015929
CHEMBL4080969

External search

Bibliography (1)

Publication Name
Ouyang Liang, Zhang Lan, Liu Jie, Fu Leilei, Yao Dahong, Zhao Yuqian, Zhang Shouyue, Wang Guan, He Gu, Liu Bo. . Discovery of a Small-Molecule Bromodomain-Containing Protein 4 (BRD4) Inhibitor That Induces AMP-Activated Protein Kinase-Modulated Autophagy-Associated Cell Death in Breast Cancer Journal of Medicinal Chemistry. 7b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.24 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 374.01 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 5.37
TPSA 41.46
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 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.7b00275 7b BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.24
10.1021/acs.jmedchem.7b00275 7b BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 4.73
Ta Structure Name Drugbank ID
0.7790 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.6547 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.6226 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.3987 Sufugolix DB06494
0.3950 DDP-225 DB05642
0.3721 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3634 Relugolix DB11853
0.3596 T-62 DB12919
0.3540 Pelitrexol DB12757
0.3511 CRA_16847 DB02063
0.3502 Sagopilone DB12391
0.3500 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide DB07217
0.3500 Raltitrexed DB00293
0.3435 Udenafil DB06267
0.3385 NOP-1A DB15208