Compound Detail
CHEMBL3088264
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O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(CN(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3088264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFFDMDBUIRLWDI-GDLZYMKVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
5.84
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.98 | 4.98 | 10400.0 | 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 | = | 10400.0 | nM | 4.98 | Inhibition of GST-tagged recombinant human PTP1B | 24148325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24148325 | 10.1016/j.bmcl.2013.10.002 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine