iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1831

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)-c1nc2sc3CCCCc3c2c(=O)[nH]1
  • IUPAC name: 
    5-(4-hydroxy-3,5-dimethylphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
  • InChi: 
    InChI=1S/C18H18N2O2S/c1-9-7-11(8-10(2)15(9)21)16-19-17(22)14-12-5-3-4-6-13(12)23-18(14)20-16/h7-8,21H,3-6H2,1-2H3,(H,19,20,22)
  • InChiKey: 
    ICGSKBBQBPYFGC-UHFFFAOYSA-N

External links


137640120
CHEMBL4069813

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. 6e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.16 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 326.11 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.88
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 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.7b00275 6e BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.16
10.1021/acs.jmedchem.7b00275 6e BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 4.60
10.1021/acs.jmedchem.7b00275 6e BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MDA-MB-231 MDA-MB-231 breast pIC50 (half maximal inhibitory concentration, -log10) 4.56
Ta Structure Name Drugbank ID
0.7889 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.6697 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.6350 (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
0.4123 Sufugolix DB06494
0.4068 DDP-225 DB05642
0.3876 Relugolix DB11853
0.3668 Udenafil DB06267
0.3632 CRA_16847 DB02063
0.3617 Sagopilone DB12391
0.3615 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3545 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide DB08729
0.3540 Pelitrexol DB12757
0.3537 T-62 DB12919
0.3486 Sildenafil DB00203
0.3476 Apabetalone DB12000