Compound Detail
CHEMBL238138
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O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL238138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHFIVRUGDPOWOS-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
554.4
MW (Da)
7.16
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.7
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| Tyrosine-protein phosphatase 1 CHEMBL4452 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of PTP1B after 10 mins | 17728130 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PTP1B after 10 mins | 17728130 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of SHP-1 catalytic domain after 10 mins | 17728130 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of YOP after 10 mins | 17728130 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 8200.0 | nM | 5.09 | Inhibition of TC-PTP after 10 mins | 17728130 |
| Tyrosine-protein phosphatase 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of yeast PTP1 after 10 mins | 17728130 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of TC-PTP after 10 mins | 17728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Unchecked | 3 |
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Tyrosine-protein phosphatase non-receptor type 2 | 2 |
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Tyrosine-protein phosphatase 1 | 1 |
| 17728130 | 10.1016/j.bmcl.2007.08.019 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine