Compound Detail
CHEMBL5437737
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O=C1Nc2cc(CS(=O)(=O)c3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL5437737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFLPOFHPMNYCOH-JMIUGGIZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
537.4
MW (Da)
5.67
ALogP
7
HBA
2
HBD
126.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| TRAF2 and NCK-interacting protein kinase CHEMBL4527 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Casein kinase 2 CHEMBL3832943 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 5.0 | nM | 8.3 | Inhibition of CK2alpha2 (unknown origin) | 36745746 |
| TRAF2 and NCK-interacting protein kinase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of TNIK (unknown origin) | 36745746 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B | IC50 | = | 7.0 | nM | 8.15 | Inhibition of DYRK1B (unknown origin) | 36745746 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 16.0 | nM | 7.8 | Inhibition of DYRK1A (unknown origin) | 36745746 |
| Casein kinase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of CK2 (unknown origin) | 36745746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36745746 | 10.1021/acs.jmedchem.2c01523 | Casein kinase 2 | 1 |
| 36745746 | 10.1021/acs.jmedchem.2c01523 | Casein kinase II subunit alpha' | 1 |
| 36745746 | 10.1021/acs.jmedchem.2c01523 | TRAF2 and NCK-interacting protein kinase | 1 |
| 36745746 | 10.1021/acs.jmedchem.2c01523 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 36745746 | 10.1021/acs.jmedchem.2c01523 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 1 |
Data from ChEMBL 36 via Core Engine