Compound Detail
CHEMBL2392833
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CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2392833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUQJMYORHRVTLM-IYARVYRRSA-N |
3
Targets
6
Activities
2
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.15
ALogP
8
HBA
2
HBD
100.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Kd 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | Kd | 9.85 | 9.85 | 0.1 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.52 | 8.26 | 3.0 | 3 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 3.4 | hr | Canis lupus familiaris |
| T1/2 | 4.5 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | Kd | = | 0.14 | nM | 9.85 | Binding affinity to JNK1 (unknown origin) | 23664880 |
| 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 | = | 3.1 | nM | 8.51 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 17.9 | nM | 7.75 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 9 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated f... | 23664880 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 240.0 | nM | 6.62 | 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 | Unchecked | 17 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | Canis familiaris | 4 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | Rattus norvegicus | 4 |
| 23664880 | 10.1016/j.bmcl.2013.04.029 | Mitogen-activated protein kinase 8 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine