Compound Detail
CHEMBL205285
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CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
Basic Information
| ChEMBL ID | CHEMBL205285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXIJKQBZACKAMG-OROMBRFGSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
5.31
ALogP
4
HBA
1
HBD
62.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.57 | 8.57 | 2.7 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2120.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 642.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 2.7 | nM | 8.57 | Displacement of [125I]MCH from human MCHR1 expressed in CHO cell | 16570926 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 2.7 | nM | 8.57 | Binding affinity to MCHR1 | 16753297 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 2.7 | nM | 8.57 | Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes | 17251014 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of hERG channel by voltage clamp assay | 16753297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570926 | 10.1021/jm050886n | Mus musculus | 11 |
| 16570926 | 10.1021/jm050886n | Rattus norvegicus | 6 |
| 16570926 | 10.1021/jm050886n | Melanin-concentrating hormone receptor 1 | 5 |
| 16753297 | 10.1016/j.bmcl.2006.05.069 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 16753297 | 10.1016/j.bmcl.2006.05.069 | Melanin-concentrating hormone receptor 1 | 1 |
| 17251014 | 10.1016/j.bmcl.2006.12.080 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine