Compound Detail
CHEMBL4776892
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O=C(Nc1ccc(Oc2ccccc2)cc1)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4776892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYSAPGFPJYFMAN-RVLABJBRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
1.03
ALogP
10
HBA
6
HBD
167.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.6 | 4.6 | 25230.0 | 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 | = | 25230.0 | nM | 4.6 | Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 ... | 32738350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine