Compound Detail
CHEMBL5412684
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CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5412684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRFZAQHYQUHCHX-FGZHOGPDSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.1
MW (Da)
5.39
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenocorticotropic hormone receptor CHEMBL1965 | Ki | 9.52 | 9.51 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 930.92 | ng.hr.mL-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Homo sapiens |
| T1/2 | 0.7167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenocorticotropic hormone receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs... | 38628803 |
| Adrenocorticotropic hormone receptor | Ki | = | 0.3162 | nM | 9.5 | Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs... | 38628803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38628803 | 10.1021/acsmedchemlett.3c00514 | ADMET | 5 |
| 38628803 | 10.1021/acsmedchemlett.3c00514 | Adrenocorticotropic hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine