Compound Detail
CHEMBL4757579
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CCOC(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4757579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKKJJBHEVRIXJS-ROMGYVFFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
3.24
ALogP
10
HBA
2
HBD
180.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.2 | 6.2 | 630.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.68 | 5.68 | 2100.0 | 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 | = | 630.0 | nM | 6.2 | Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 (225 to ... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of human SHP2 (225 to 541 residues) using pNPP as substrate by microp... | 32061959 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP1 (222 to ... | 32460492 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of N-terminal His6-tagged TEV cleavage site-fused human PTP1B (2 to 2... | 32460492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32460492 | 10.1021/acs.jmedchem.0c00249 | Tyrosine-protein phosphatase non-receptor type 6 | 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 1 | 1 |
| 32061959 | 10.1016/j.ejmech.2020.112117 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine