Compound Detail
CHEMBL2392829
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CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2392829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBPWMHYCJRYYFV-WGSAOQKQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.68
ALogP
7
HBA
2
HBD
92.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| Mitogen-activated protein kinase 9 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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