Compound Detail
CHEMBL199625
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CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3F)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL199625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAVGYEROXZEBTI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
7.62
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.29 | 8.91 | 0.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.59 | uM.hr/mg.kg | Rattus norvegicus |
| AUC | 1.35 | uM.hr/mg.kg | Canis lupus familiaris |
| AUC | 0.16 | uM.hr/mg.kg | Macaca mulatta |
| CL | 32.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 41.45 | mL.min-1.kg-1 | Macaca mulatta |
| F | 62.0 | % | Rattus norvegicus |
| F | 99.3 | % | Canis lupus familiaris |
| F | 23.0 | % | Macaca mulatta |
| T1/2 | 9.05 | hr | Rattus norvegicus |
| T1/2 | 15.55 | hr | Canis lupus familiaris |
| T1/2 | 6.5 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.51 | nM | 9.29 | Inhibition of P38 alpha MAPK | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.69 | nM | 9.16 | Inhibition of TNF alpha release in THP1 cells | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 5.2 | nM | 8.28 | 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 | Rattus norvegicus | 5 |
| 16242322 | 10.1016/j.bmcl.2005.09.065 | Canis familiaris | 5 |
| 16242322 | 10.1016/j.bmcl.2005.09.065 | Rhesus monkey | 5 |
| 16242322 | 10.1016/j.bmcl.2005.09.065 | Mitogen-activated protein kinase 14 | 3 |
Data from ChEMBL 36 via Core Engine