Compound Detail
CHEMBL142289
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CC(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)CC3)CC1
Basic Information
| ChEMBL ID | CHEMBL142289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGTKKBWMFVAOFJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.9
MW (Da)
8.65
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.1 | 8.36 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of p38 MAP kinase | 12565952 |
| MAP kinase p38 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of p38 kinase related TNF-alpha release | 12565952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565952 | 10.1016/s0960-894x(02)00990-3 | MAP kinase p38 | 2 |
| 12565952 | 10.1016/s0960-894x(02)00990-3 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine