Compound Detail
CHEMBL381632
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CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL381632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZTHHKLIYVJWNL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.9
MW (Da)
8.73
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.57 | 9.2233 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.02 | uM.hr/mg.kg | Rattus norvegicus |
| AUC | 0.99 | uM.hr/mg.kg | Canis lupus familiaris |
| AUC | 0.28 | uM.hr/mg.kg | Macaca mulatta |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.75 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 52.85 | mL.min-1.kg-1 | Macaca mulatta |
| F | 47.7 | % | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| F | 49.0 | % | Macaca mulatta |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 5.59 | hr | Canis lupus familiaris |
| T1/2 | 13.6 | 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 | = | 0.27 | nM | 9.57 | Inhibition of TNF alpha release in THP1 cells | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.31 | nM | 9.51 | Inhibition of P38 alpha MAPK | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 2.6 | nM | 8.59 | 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