Compound Detail
CHEMBL5186032
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Basic Information
| ChEMBL ID | CHEMBL5186032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKFZOADLONYBRE-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
2.50
ALogP
4
HBA
0
HBD
28.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5395.55 | ng.hr.mL-1 | Mus musculus |
| AUC | 5624.05 | ng.hr.mL-1 | Mus musculus |
| CL | 14.22 | L/hr | Mus musculus |
| Cmax | 4873.16 | nM | Mus musculus |
| T1/2 | 5.47 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | EC50 | = | 21000.0 | nM | 4.68 | Agonist activity at human MT1 receptor transfected in HEK293T cells co-transfect... | 36325395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36325395 | 10.1039/d2md00156j | Mus musculus | 27 |
| 36325395 | 10.1039/d2md00156j | ADMET | 12 |
| 36325395 | 10.1039/d2md00156j | Melatonin receptor type 1A | 6 |
| 36325395 | 10.1039/d2md00156j | Unchecked | 4 |
| 36325395 | 10.1039/d2md00156j | Melatonin receptor type 1B | 3 |
Data from ChEMBL 36 via Core Engine