Compound Detail
CHEMBL4750975
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O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4750975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVUZJOGLRKYFKJ-OOAXWGSJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.4
MW (Da)
4.08
ALogP
8
HBA
2
HBD
154.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.84 | 4.84 | 14400.0 | 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 | = | 940.0 | nM | 6.03 | Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalyti... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylpho... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 14400.0 | nM | 4.84 | Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphos... | 32460492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32460492 | 10.1021/acs.jmedchem.0c00249 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32460492 | 10.1021/acs.jmedchem.0c00249 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 32460492 | 10.1021/acs.jmedchem.0c00249 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
Data from ChEMBL 36 via Core Engine