Compound Detail
CHEMBL5407261
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COc1ccc([C@H]2[C@H](COC(=O)CCC(=O)NO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL5407261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVOJBPKUDVZXKM-NYHFZMIOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
1.96
ALogP
10
HBA
3
HBD
153.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| BE(2)-C CHEMBL4483229 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.62 | 5.62 | 2405.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... | 37563016 |
| BE(2)-C | IC50 | = | 43.0 | nM | 7.37 | Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... | 37563016 |
| Histone deacetylase 8 | IC50 | = | 288.0 | nM | 6.54 | Inhibition of HDAC8 (unknown origin) | 37563016 |
| Histone deacetylase 1 | IC50 | = | 301.0 | nM | 6.52 | Inhibition of HDAC1 (unknown origin) | 37563016 |
| Histone deacetylase 6 | IC50 | = | 2405.0 | nM | 5.62 | Inhibition of HDAC6 (unknown origin) | 37563016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37563016 | 10.1016/j.bmc.2023.117437 | BE(2)-C | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | A549 | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | U-87 MG | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | HCT-116 | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | Histone deacetylase 1 | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | Histone deacetylase 6 | 1 |
| 37563016 | 10.1016/j.bmc.2023.117437 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine