Compound Detail
CHEMBL2094043
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CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL2094043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KARLXSIODPDOHC-FYZYNONXSA-N |
| Parent Compound | CHEMBL2109791 |
| Active Moiety | CHEMBL2109791 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
6.53
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Ki 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Corticotropin releasing factor receptor CHEMBL2111360 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 | Ki | = | 5.2 | nM | 8.28 | Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing fa... | 15743196 |
| Corticotropin releasing factor receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of corticotropin releasing factor stimulated cAMP production in rat p... | 15743196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743196 | 10.1021/jm049339c | Corticotropin-releasing factor receptor 1 | 1 |
| 15743196 | 10.1021/jm049339c | Corticotropin releasing factor receptor | 1 |
Data from ChEMBL 36 via Core Engine