Compound Detail
CHEMBL4780471
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COc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4780471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSBYAWQEIFUNLD-FLFQWRMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.07
ALogP
9
HBA
2
HBD
163.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.17 | 5.17 | 6800.0 | 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 | = | 500.0 | nM | 6.3 | Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalyti... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 2140.0 | nM | 5.67 | Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphos... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylpho... | 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