iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1840

Identifiers

  • Canonical SMILES: 
    COc1ccccc1-c1nc2sc3CN(C)CCc3c2c(=O)[nH]1
  • IUPAC name: 
    5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
  • InChi: 
    InChI=1S/C17H17N3O2S/c1-20-8-7-11-13(9-20)23-17-14(11)16(21)18-15(19-17)10-5-3-4-6-12(10)22-2/h3-6H,7-9H2,1-2H3,(H,18,19,21)
  • InChiKey: 
    BTZWCXUVGSWERN-UHFFFAOYSA-N

External links


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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. 9a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.61 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 327.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.22
TPSA 53.93
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 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.7b00275 9a BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.61
10.1021/acs.jmedchem.7b00275 9a BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 5.25
10.1021/acs.jmedchem.7b00275 9a BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MDA-MB-231 MDA-MB-231 breast pIC50 (half maximal inhibitory concentration, -log10) 5.09
Ta Structure Name Drugbank ID
0.5326 (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
0.5157 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.4865 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.4520 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.4510 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.4318 Sufugolix DB06494
0.4280 Raltitrexed DB00293
0.4099 Relugolix DB11853
0.4040 Tinoridine DB13001
0.3964 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.3889 Pictilisib DB11663
0.3883 Apitolisib DB12180
0.3864 DDP-225 DB05642
0.3708 PRX-08066 DB05607
0.3693 CUDC-907 DB11891