Compound Detail
CHEMBL143329
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O=C(/C=C/c1ccc(CN(CCOC(=O)NCc2ccoc2)CCc2c[nH]c3ccccc23)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL143329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMPSTSGRAUUHLK-MDZDMXLPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.25
ALogP
6
HBA
4
HBD
119.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 15.0 | nM | 7.82 | Inhibitory activity against HCT116 human colon cell growth | 14521422 |
| NCI-H1299 | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against H1299 human lung carcinoma cell growth | 14521422 |
| Histone deacetylase | IC50 | = | 370.0 | nM | 6.43 | Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... | 14521422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521422 | 10.1021/jm030235w | Histone deacetylase | 1 |
| 14521422 | 10.1021/jm030235w | NCI-H1299 | 1 |
| 14521422 | 10.1021/jm030235w | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine