Compound Detail
CHEMBL38728
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Basic Information
| ChEMBL ID | CHEMBL38728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBKWBPKZIIWMCD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
2.70
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Ki 1 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 0.97 | nM | 9.01 | Binding affinity towards melatonin receptor was determined using 2-[125I]iodomel... | - |
| Melatonin receptor type 1A | IC50 | = | 1.0 | nM | 9.0 | Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... | 9804685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80566-7 | Melatonin receptor | 1 |
| - | 10.1016/S0960-894X(01)80566-7 | Xenopus laevis | 1 |
| 9804685 | 10.1021/jm980026p | Melatonin receptor type 1A | 1 |
Data from ChEMBL 36 via Core Engine