Compound Detail
CHEMBL527109
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Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2cccc(C(=O)O)c2)C(=O)N3)cc1
Basic Information
| ChEMBL ID | CHEMBL527109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRQDXFZZWXWYFK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.94
ALogP
6
HBA
4
HBD
137.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human recombinant SHP2 | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of human recombinant PTP1B | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 32600.0 | nM | 4.49 | Inhibition of human recombinant SHP1 | 18680359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 18680359 | 10.1021/jm8002526 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine