Compound Detail
CHEMBL2392825
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CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2392825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPAZWRVTQIDWSL-WGSAOQKQSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
2.71
ALogP
9
HBA
2
HBD
126.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.52 | 8.2233 | 3.0 | 3 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| Mitogen-activated protein kinase 8 | IC50 | = | 3.0 | nM | 8.52 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 23.5 | nM | 7.63 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 9 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 710.0 | nM | 6.15 | 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