Compound Detail
CHEMBL200047
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CC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL200047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMAKFNMXUQPJOV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
587.9
MW (Da)
7.80
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.08 | 8.2033 | 0.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.84 | nM | 9.08 | Inhibition of P38 alpha MAPK | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 3.75 | nM | 8.43 | Inhibition of TNF alpha release in THP1 cells | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 79.1 | nM | 7.1 | Inhibition of LPS stimulated TNF alpha release in whole blood | 16242322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16242322 | 10.1016/j.bmcl.2005.09.065 | Mitogen-activated protein kinase 14 | 3 |
Data from ChEMBL 36 via Core Engine