Compound 1836
Identifiers
- Canonical SMILES:
O=c1[nH]c(Cc2ccccc2)nc2sc3CCCCCc3c12
- IUPAC name:
5-benzyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one
- InChi:
InChI=1S/C18H18N2OS/c21-17-16-13-9-5-2-6-10-14(13)22-18(16)20-15(19-17)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,19,20,21)
- InChiKey:
XMZDRVVDEKXTRX-UHFFFAOYSA-N
External links
![]() 24156462 |
![]() CHEMBL4069308 |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 2 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
Bromodomain / Histone | 6.09 | breast cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 310.11 g/mol | |||
HBA | 3 | |||
HBD | 1 | |||
HBA + HBD | 4 | |||
AlogP | 4.58 | |||
TPSA | 41.46 | |||
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 | 7g | BRD4 O60885 |
H4 P62805 |
Biochemical assay | alphascreen BRD4 | pIC50 (half maximal inhibitory concentration, -log10) | 6.09 | |
10.1021/acs.jmedchem.7b00275 | 7g | BRD4 O60885 |
H4 P62805 |
Cellular assay | Anti-proliferative MCF-7 | MCF7 mammary carcinoma cells | pIC50 (half maximal inhibitory concentration, -log10) | 5.35 |
10.1021/acs.jmedchem.7b00275 | 7g | BRD4 O60885 |
H4 P62805 |
Cellular assay | Anti-proliferative MDA-MB-231 | MDA-MB-231 breast | pIC50 (half maximal inhibitory concentration, -log10) | 5.24 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.7921 | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE | DB08777 | |
0.6339 | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | DB06889 | |
0.6113 | (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 | |
0.3981 | Sufugolix | DB06494 | |
0.3829 | T-62 | DB12919 | |
0.3708 | DDP-225 | DB05642 | |
0.3626 | Relugolix | DB11853 | |
0.3624 | Pelitrexol | DB12757 | |
0.3552 | 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE | DB08789 | |
0.3541 | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | DB07217 | |
0.3500 | 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE | DB06986 | |
0.3489 | Sagopilone | DB12391 | |
0.3488 | Raltitrexed | DB00293 | |
0.3431 | Bentazepam | DB14719 | |
0.3398 | (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile | DB08022 |