Compound Detail
CHEMBL4873903
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4873903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIZPNVPXLSHAHA-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
21
PK Parameters
5
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
1.12
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.38
Ki 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 10.38 | 9.88 | 0.0 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 10.22 | 10.22 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.21 | 9.21 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4303.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4031.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3255.0 | ng.hr.mL-1 | Mus musculus |
| CL | 34.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 46.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2300000.0 | nM | Rattus norvegicus |
| Cmax | 3630000.0 | nM | Rattus norvegicus |
| Cmax | 3465000.0 | nM | Mus musculus |
| F | 88.2 | % | Rattus norvegicus |
| F | 83.2 | % | Rattus norvegicus |
| F | 90.2 | % | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.728 | hr | Rattus norvegicus |
| T1/2 | 1.133 | hr | Mus musculus |
| T1/2 | 0.71 | hr | Rattus norvegicus |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| T1/2 | 31.0 | hr | Mus musculus |
| T1/2 | 1.56 | hr | Rattus norvegicus |
| T1/2 | 0.95 | hr | Rattus norvegicus |
| T1/2 | 1.39 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | EC50 | = | 0.042 | nM | 10.38 | Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1B | EC50 | = | 0.06 | nM | 10.22 | Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1B | Ki | = | 0.38 | nM | 9.42 | Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... | 33626870 |
| Melatonin receptor type 1A | EC50 | = | 0.42 | nM | 9.38 | Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1A | Ki | = | 0.61 | nM | 9.21 | Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... | 33626870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33626870 | 10.1021/acs.jmedchem.0c00627 | ADMET | 57 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Rattus norvegicus | 16 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1A | 4 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1B | 3 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | No relevant target | 3 |
Data from ChEMBL 36 via Core Engine