Compound Detail
CHEMBL220607
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CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CNCc3ccccc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL220607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIRTVMFYFQMXKK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
3.89
ALogP
8
HBA
3
HBD
138.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.7 | 5.7 | 1990.0 | 2 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of JNK1 by ATF2 phosphorylation assay | 16971120 |
| Mitogen-activated protein kinase 8 | IC50 | = | 1990.67 | nM | 5.7 | Inhibition of JNK1 | 17602798 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 8010.0 | nM | 5.1 | Inhibition of PcJun phosphorylation in HepG2 cells | 16971120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16971120 | 10.1016/j.bmcl.2006.08.097 | Mitogen-activated protein kinase 8 | 1 |
| 16971120 | 10.1016/j.bmcl.2006.08.097 | Mitogen-activated protein kinase 9 | 1 |
| 16971120 | 10.1016/j.bmcl.2006.08.097 | c-Jun N-terminal kinase, JNK | 1 |
| 17602798 | 10.1016/j.ejmech.2007.04.020 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine