Compound Detail
CHEMBL4859677
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Basic Information
| ChEMBL ID | CHEMBL4859677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRWHUOOPUIAFSB-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
15
PK Parameters
4
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
1.58
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.4
Ki 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 10.4 | 9.94 | 0.0 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 9.59 | 9.59 | 0.3 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.03 | 9.03 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 527.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 429.0 | ng.hr.mL-1 | Mus musculus |
| CL | 57.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 70.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 519000.0 | nM | Rattus norvegicus |
| Cmax | 836000.0 | nM | Mus musculus |
| F | 15.7 | % | Rattus norvegicus |
| F | 18.2 | % | Mus musculus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 0.5467 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 0.21 | hr | Rattus norvegicus |
| T1/2 | 0.12 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.54 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | EC50 | = | 0.04 | nM | 10.4 | Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1B | EC50 | = | 0.26 | nM | 9.59 | Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1A | EC50 | = | 0.33 | nM | 9.48 | Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1A | Ki | = | 0.42 | nM | 9.38 | Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... | 33626870 |
| Melatonin receptor type 1B | Ki | = | 0.93 | nM | 9.03 | Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... | 33626870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33626870 | 10.1021/acs.jmedchem.0c00627 | ADMET | 24 |
| 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