Compound Detail
CHEMBL185449
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COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL185449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAUFZPZNKSHRSS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
3.30
ALogP
7
HBA
2
HBD
150.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-TC6 CHEMBL614357 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-TC6 | IC50 | = | 820.0 | nM | 6.09 | Concentration required for inhibition of glucose stimulated insulin release from... | 15501029 |
| HEK293 | IC50 | = | 1300.0 | nM | 5.89 | Potency by glucose stimulated insulin release from HEK 293 cells | 15501029 |
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | inhibitory concentration required for repolarization of beta cell membrane poten... | 15501029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15501029 | 10.1016/j.bmcl.2004.09.057 | Beta-TC6 | 2 |
| 15501029 | 10.1016/j.bmcl.2004.09.057 | NON-PROTEIN TARGET | 1 |
| 15501029 | 10.1016/j.bmcl.2004.09.057 | HEK293 | 1 |
| 19249205 | 10.1016/j.bmcl.2009.02.034 | NH(3)-dependent NAD(+) synthetase | 1 |
| 19249205 | 10.1016/j.bmcl.2009.02.034 | Bacillus anthracis | 1 |
Data from ChEMBL 36 via Core Engine