iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1830

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)-c1nc2sc3CCCCc3c2c(=O)[nH]1
  • IUPAC name: 
    5-(4-hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
  • InChi: 
    InChI=1S/C16H14N2O2S/c19-10-7-5-9(6-8-10)14-17-15(20)13-11-3-1-2-4-12(11)21-16(13)18-14/h5-8,19H,1-4H2,(H,17,18,20)
  • InChiKey: 
    OJQGZRUBLIAVFY-UHFFFAOYSA-N

External links


714750
CHEMBL265438

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. 6d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.14 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 298.08 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.86
TPSA 61.69
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 6d BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.14
10.1021/acs.jmedchem.7b00275 6d BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 4.64
Ta Structure Name Drugbank ID
0.8068 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.6743 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.6448 (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
0.4138 DDP-225 DB05642
0.4131 Sufugolix DB06494
0.3881 Relugolix DB11853
0.3680 Sagopilone DB12391
0.3672 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3624 Udenafil DB06267
0.3600 T-62 DB12919
0.3589 Pelitrexol DB12757
0.3519 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3514 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB06986
0.3502 Raltitrexed DB00293
0.3502 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide DB08729