Compound Detail
CHEMBL358108
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CN1C(C)(C)CC(Nc2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n2)CC1(C)C
Basic Information
| ChEMBL ID | CHEMBL358108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCELPATZKCADOK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
15
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.0
MW (Da)
8.08
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 8.96 | 8.425 | 1.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1584.49 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 683.95 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 364.77 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 45.6 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 387.57 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 22.8 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 46.0 | mL.min-1.kg-1 | Cercopithecidae |
| CL | 45.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 44.0 | % | Rattus norvegicus |
| F | 13.0 | % | Macaca mulatta |
| F | 5.0 | % | Canis lupus familiaris |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Cercopithecidae |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of p38 MAP kinase | 12565952 |
| MAP kinase p38 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of p38 kinase related TNF-alpha release | 12565952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565952 | 10.1016/s0960-894x(02)00990-3 | Rattus norvegicus | 6 |
| 12565952 | 10.1016/s0960-894x(02)00990-3 | ADMET | 6 |
| 12565952 | 10.1016/s0960-894x(02)00990-3 | Canis familiaris | 6 |
| 12565952 | 10.1016/s0960-894x(02)00990-3 | MAP kinase p38 | 2 |
Data from ChEMBL 36 via Core Engine