Compound Detail
CHEMBL5406402
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CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5406402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLMXLWRALLRVDP-FGZHOGPDSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
4.74
ALogP
6
HBA
1
HBD
78.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenocorticotropic hormone receptor CHEMBL1965 | Ki | 8.9 | 8.895 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.933 | hr | Homo sapiens |
| T1/2 | 3.85 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenocorticotropic hormone receptor | Ki | = | 1.259 | nM | 8.9 | Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs... | 38628803 |
| Adrenocorticotropic hormone receptor | Ki | = | 1.3 | nM | 8.89 | 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 | Adrenocorticotropic hormone receptor | 4 |
| 38628803 | 10.1021/acsmedchemlett.3c00514 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine