Compound Detail
CHEMBL249450
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL249450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWVRJTMFETXNAD-NXLLHMKUSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
-0.65
ALogP
8
HBA
6
HBD
164.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.5 | 4.5 | 31600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 31600.0 | nM | 4.5 | Inhibition of PTP1B (unknown origin) | 29525218 |
| Unchecked | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of M-CSF/RANKL-induced osteoclast differentiation in C57BL/6 mouse bo... | 31257875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029179 | 10.1016/j.bmcl.2007.10.046 | Hepatitis B virus | 2 |
| 26996372 | 10.1016/j.bmcl.2016.03.010 | Histone deacetylase | 2 |
| 29525218 | 10.1016/j.bmcl.2018.02.052 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | MC3T3-E1 | 2 |
| 20004585 | 10.1016/j.bmc.2009.11.043 | MT4 | 1 |
| 20004585 | 10.1016/j.bmc.2009.11.043 | NON-PROTEIN TARGET | 1 |
| 20004585 | 10.1016/j.bmc.2009.11.043 | Radical scavenging activity | 1 |
| 20004585 | 10.1016/j.bmc.2009.11.043 | Human immunodeficiency virus 1 | 1 |
| 26996372 | 10.1016/j.bmcl.2016.03.010 | Unchecked | 1 |
| 30205261 | 10.1016/j.ejmech.2018.09.009 | No relevant target | 1 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | Unchecked | 1 |
| 32721784 | 10.1016/j.ejmech.2020.112607 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine