Compound Detail
CHEMBL3798563
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O=C1Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2/C1=C1/Nc2ccccc2/C1=N\O
Basic Information
| ChEMBL ID | CHEMBL3798563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRSFSLVREYGRTM-IVGNLCKYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
3.72
ALogP
9
HBA
4
HBD
189.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Serine/threonine-protein kinase 17B CHEMBL3980 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A | IC50 | = | 24.0 | nM | 7.62 | Inhibition of DRAK1 (unknown origin) | 27106709 |
| Serine/threonine-protein kinase 17B | IC50 | = | 77.0 | nM | 7.11 | Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated ... | 27106709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27106709 | 10.1016/j.bmcl.2016.03.111 | Serine/threonine-protein kinase 17A | 1 |
| 27106709 | 10.1016/j.bmcl.2016.03.111 | Serine/threonine-protein kinase 17B | 1 |
Data from ChEMBL 36 via Core Engine