Compound Detail
CHEMBL464371
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COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Basic Information
| ChEMBL ID | CHEMBL464371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJBSZTYNDRXEQ-VOHNXBSUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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 3 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.61 | 4.61 | 24580.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.58 | 4.58 | 26600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 24580.0 | nM | 4.61 | Anti-neuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS... | 23462643 |
| Unchecked | IC50 | = | 26600.0 | nM | 4.58 | Inhibition of collagenase type 5 | 15921434 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of PTP1B (unknown origin) | 29525218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25497988 | 10.1016/j.bmcl.2014.11.054 | RAW264.7 | 4 |
| 23462643 | 10.1016/j.bmcl.2013.01.115 | BV-2 | 2 |
| 29525218 | 10.1016/j.bmcl.2018.02.052 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15921434 | 10.1021/np0500631 | Unchecked | 1 |
| 15921434 | 10.1021/np0500631 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine