Compound Detail
CHEMBL3674704
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CCO[C@@H]1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3674704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVPQKFPGPOAQPF-WXFUMESZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
4.04
ALogP
9
HBA
1
HBD
109.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.02 | 7.64 | 9.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 9.6 | nM | 8.02 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 54.8 | nM | 7.26 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
Data from ChEMBL 36 via Core Engine