Compound Detail
CHEMBL5410666
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COc1ccc([C@H]2[C@H](COC(=O)c3ccc(C(=O)NO)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL5410666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YONFXCGSVGYJHD-CYFREDJKSA-N |
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
3.11
ALogP
10
HBA
3
HBD
153.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BE(2)-C CHEMBL4483229 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.98 | 5.98 | 1037.0 | 1 |
| Tubulin CHEMBL2111354 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.1 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.147 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BE(2)-C | IC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... | 37563016 |
| HCT-116 | IC50 | = | 51.0 | nM | 7.29 | Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... | 37563016 |
| A549 | IC50 | = | 53.0 | nM | 7.28 | Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... | 37563016 |
| U-87 MG | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M... | 37563016 |
| Histone deacetylase 1 | IC50 | = | 155.0 | nM | 6.81 | Inhibition of HDAC1 (unknown origin) | 37563016 |
| Histone deacetylase 8 | IC50 | = | 177.0 | nM | 6.75 | Inhibition of HDAC8 (unknown origin) | 37563016 |
| Histone deacetylase 6 | IC50 | = | 1037.0 | nM | 5.98 | Inhibition of HDAC6 (unknown origin) | 37563016 |
| Tubulin | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of tubulin polymerization of pig brain by absorbance based assay | 37563016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37563016 | 10.1016/j.bmc.2023.117437 | BE(2)-C | 20 |
| 37563016 | 10.1016/j.bmc.2023.117437 | ADMET | 9 |
| 37563016 | 10.1016/j.bmc.2023.117437 | Unchecked | 5 |
| 37563016 | 10.1016/j.bmc.2023.117437 | Tubulin | 4 |
| 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 |
| 37563016 | 10.1016/j.bmc.2023.117437 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine