Compound Detail
CHEMBL4524583
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COc1cc(O)c2c3c1-c1ccc(O)cc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31
Basic Information
| ChEMBL ID | CHEMBL4524583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMHMENGUEDOQRN-QIAKTKIMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
4.67
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.46 | 5.46 | 3500.0 | 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 | = | 3500.0 | nM | 5.46 | Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP su... | 26960032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26960032 | 10.1021/acs.jnatprod.5b01128 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine