Compound Detail
CHEMBL458619
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CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2O
Basic Information
| ChEMBL ID | CHEMBL458619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYGXFLIBLYFPAZ-HRRASNIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.88
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.72 | 4.72 | 19000.0 | 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 | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant PTP1B | 19008110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19008110 | 10.1016/j.bmc.2008.10.012 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine