Compound Detail
CHEMBL2392840
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CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2392840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DESXXRVFAOVNTC-HZCBDIJESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
3.04
ALogP
11
HBA
1
HBD
131.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 11.7 | nM | 7.93 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 9 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 220.0 | nM | 6.66 | 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 | Caco-2 | 2 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | No relevant target | 1 |
| 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