Compound Detail
CHEMBL8725
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COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL8725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVVRPRVMELWOLG-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
648.4
MW (Da)
4.83
ALogP
6
HBA
4
HBD
167.7
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.4 | 6.7067 | 40.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40.0 | % | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human PTP1B (1 to 321 residues) expressed in Escherichia coli usin... | 32871344 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 190.0 | nM | 6.72 | In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... | 15013019 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) ove... | 15013019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Mus musculus | 2 |
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine