Compound Detail
CHEMBL4533956
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COc1ccc(-c2nc(C(=O)N(CCN(C)C)Cc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4533956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBDRSVDDESRGNN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
4.71
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.04 | 7.04 | 92.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 92.0 | nM | 7.04 | Inhibition of HDAC in human HeLa nuclear extract | 30245394 |
| Histone deacetylase | IC50 | = | 92.0 | nM | 7.04 | Inhibition of human HDAC in human HeLa cell nuclear extract by fluorescence assa... | 33528252 |
| HepG2 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... | 32791404 |
| HCT-116 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth b... | 32791404 |
| SMMC-7721 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human SMMC-7721 cells assessed as inhibition of cell growth... | 32791404 |
| NCI-H1299 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human NCI-H1299 cells assessed as inhibition of cell growth... | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | HepG2 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | HCT-116 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | SMMC-7721 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | NCI-H1299 | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine