Compound Detail
CHEMBL424666
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CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL424666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIEBMZODRMQBDT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.9
MW (Da)
7.99
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.85 | 8.51 | 1.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.83 | uM.hr/mg.kg | Rattus norvegicus |
| AUC | 0.078 | uM.hr/mg.kg | Canis lupus familiaris |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 37.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 66.0 | % | Rattus norvegicus |
| F | 9.35 | % | Canis lupus familiaris |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 5.42 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of P38 alpha MAPK | 16242322 |
| Mitogen-activated protein kinase 14 | IC50 | = | 6.8 | nM | 8.17 | 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 | Mitogen-activated protein kinase 14 | 2 |
Data from ChEMBL 36 via Core Engine