Compound Detail
CHEMBL1801403
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Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)NC3=O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1801403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADTVDTSQOPGQKB-XKZIYDEJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
4.16
ALogP
9
HBA
1
HBD
132.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 16000.0 | nM | 4.8 | Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol rele... | 20850970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine