Compound Detail
CHEMBL463337
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COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Basic Information
| ChEMBL ID | CHEMBL463337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEBNYMXKXIIGFX-VOHNXBSUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
1.12
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 5.3 | 5.21 | 4990.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 5.04 | 5.04 | 9040.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.37 | 4.37 | 42700.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.37 | 4.37 | 42870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 4990.0 | nM | 5.3 | Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate... | 26996372 |
| Unchecked | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of collagenase type 5 | 15921434 |
| Histone deacetylase | IC50 | = | 7590.0 | nM | 5.12 | Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after ... | 26996372 |
| BV-2 | IC50 | = | 9040.0 | nM | 5.04 | Anti-neuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS... | 23462643 |
| RAW264.7 | IC50 | = | 42870.0 | nM | 4.37 | Anti-neuroinflammatory activity in mouse RAW264.7 cells assessed as inhibition o... | 23462643 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 42700.0 | nM | 4.37 | Inhibition of PTP1B (unknown origin) | 29525218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21469692 | 10.1021/np100934u | Mus musculus | 9 |
| 21469692 | 10.1021/np100934u | RAW264.7 | 4 |
| 26996372 | 10.1016/j.bmcl.2016.03.010 | Histone deacetylase | 4 |
| 23462643 | 10.1016/j.bmcl.2013.01.115 | BV-2 | 3 |
| 25497988 | 10.1016/j.bmcl.2014.11.054 | RAW264.7 | 3 |
| 23462643 | 10.1016/j.bmcl.2013.01.115 | RAW264.7 | 2 |
| 29525218 | 10.1016/j.bmcl.2018.02.052 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15921434 | 10.1021/np0500631 | Unchecked | 1 |
| 23462643 | 10.1016/j.bmcl.2013.01.115 | Unchecked | 1 |
| 23462643 | 10.1016/j.bmcl.2013.01.115 | Nitric oxide synthase, inducible | 1 |
| 26996372 | 10.1016/j.bmcl.2016.03.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine