Compound Detail
CHEMBL4791243
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COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2Cc1ccc(/C=C/C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL4791243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOVMLUCIJHKJGN-TYCOURRHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.78
ALogP
7
HBA
4
HBD
123.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of HDAC in human HeLa nuclear extract using fluoroscence-labeled acet... | 32916298 |
| PC-3 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human PC3 cells by colorimetric method | 32916298 |
| SW-620 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human SW620 cells by colorimetric method | 32916298 |
| NCI-H23 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human NCI-H23 cells by colorimetric method | 32916298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32916298 | 10.1016/j.bmcl.2020.127537 | NCI-H23 | 3 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | SW-620 | 2 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | PC-3 | 2 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine