Compound Detail
CHEMBL3674690
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CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3674690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTUIRZICUURLJC-MXVIHJGJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
4.18
ALogP
8
HBA
2
HBD
100.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 8.12 | 3.0 | 2 |
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 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 19.2 | nM | 7.72 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
Data from ChEMBL 36 via Core Engine