Compound Detail
CHEMBL2392839
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CCOC1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL2392839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVPQKFPGPOAQPF-IHJHTLIFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
4.04
ALogP
9
HBA
1
HBD
109.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| Mitogen-activated protein kinase 9 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 420.0 | nM | 6.38 | Inhibition of JNK-mediated c-Jun activation in TNFalpha-induced human SW1353 cel... | 23664880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664880 | 10.1016/j.bmcl.2013.04.029 | c-Jun N-terminal kinase, JNK | 1 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | Mitogen-activated protein kinase 9 | 1 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine