Compound Detail
CHEMBL4864538
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O=C(CCCCCN1C(=O)c2cccc3c(OCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O)NO
Basic Information
| ChEMBL ID | CHEMBL4864538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGNXNEWULAUBJY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
5.10
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of HDAC6 (unknown origin) | 34146703 |
| Histone deacetylase 1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of HDAC1 (unknown origin) | 34146703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34146703 | 10.1016/j.bmcl.2021.128207 | Histone deacetylase | 2 |
| 34146703 | 10.1016/j.bmcl.2021.128207 | Histone deacetylase 1 | 1 |
| 34146703 | 10.1016/j.bmcl.2021.128207 | Histone deacetylase 6 | 1 |
| 34146703 | 10.1016/j.bmcl.2021.128207 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine