Compound Detail
CHEMBL338073
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O=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL338073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCLLOWUBRGAMCO-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
612.5
MW (Da)
4.23
ALogP
9
HBA
3
HBD
190.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | IC50 | 4.39 | 4.39 | 41000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 1700.0 | nM | 5.77 | Concentration required for 50% Inhibition of activity against Yersinia Protein-t... | 12190316 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Yersinia PTPase | 18579388 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 13000.0 | nM | 4.89 | Concentration required for 50% Inhibition of activity against Protein Tyrosine P... | 12190316 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of PTP1B | 18579388 |
| Receptor-type tyrosine-protein phosphatase F | IC50 | = | 41000.0 | nM | 4.39 | Concentration required for 50% Inhibition of activity against Protein-tyrosine p... | 12190316 |
| Receptor-type tyrosine-protein phosphatase F | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of LAR | 18579388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12190316 | 10.1021/jm020093q | Receptor-type tyrosine-protein phosphatase C | 1 |
| 12190316 | 10.1021/jm020093q | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12190316 | 10.1021/jm020093q | Receptor-type tyrosine-protein phosphatase F | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine