Compound Detail
CHEMBL190842
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CN1CCN(CCCCN(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 | CHEMBL190842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANLJIAXOLJPQR-ONDZYYNLSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.70
ALogP
4
HBA
1
HBD
62.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.57
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 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL4730 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2140.0 | 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 | Inhibition constant for human Melanin concentrating hormone receptor 1 | 15801820 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition constant for mouse Melanin concentrating hormone receptor 1 | 15801820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801820 | 10.1021/jm049035q | Melanin-concentrating hormone receptor 1 | 5 |
| 15801820 | 10.1021/jm049035q | ADMET | 5 |
| 15801820 | 10.1021/jm049035q | Mus musculus | 3 |
| 15801820 | 10.1021/jm049035q | Melanin-concentrating hormone receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine