Compound Detail
CHEMBL502540
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O=C1Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL502540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMZDCPNRXSTKQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
3.29
ALogP
6
HBA
4
HBD
137.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.37 | 4.37 | 42500.0 | 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 | = | 3800.0 | nM | 5.42 | Inhibition of human recombinant SHP2 | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of human recombinant PTP1B | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 42500.0 | nM | 4.37 | 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