Compound Detail
CHEMBL2437364
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COc1c([C@H]2c3c(cc(O)c(O)c3OC)C=C(C(=O)c3ccc(O)cc3)[C@H]2C(=O)c2ccc(O)cc2)ccc(O)c1O
Basic Information
| ChEMBL ID | CHEMBL2437364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJSPTHUPUYBNNI-IZZNHLLZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
570.5
MW (Da)
4.85
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.44 | 4.44 | 36200.0 | 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 | = | 36200.0 | nM | 4.44 | Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate | 24047800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24047800 | 10.1016/j.bmcl.2013.08.102 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine