Compound Detail
CHEMBL526177
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O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL526177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOCRGBDKBGUDGC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.9
MW (Da)
4.30
ALogP
6
HBA
4
HBD
137.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.49 | 4.49 | 32400.0 | 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 | = | 22900.0 | nM | 4.64 | Inhibition of human recombinant SHP2 | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 25700.0 | nM | 4.59 | Inhibition of human recombinant PTP1B | 18680359 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 32400.0 | 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