Compound Detail
CHEMBL34327
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Basic Information
| ChEMBL ID | CHEMBL34327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCLGVWVXAVALGO-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.38
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.19
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.19 | 8.19 | 6.5 | 2 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.85 | 6.85 | 141.2 | 2 |
| Melatonin receptor CHEMBL2094268 | Ki | 6.54 | 6.54 | 287.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 6.457 | nM | 8.19 | Binding Affinity (pKi) towards human Melatonin receptor type 1B | 12672242 |
| Melatonin receptor type 1B | Ki | = | 6.457 | nM | 8.19 | Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expr... | 15943478 |
| Melatonin receptor type 1A | Ki | = | 141.25 | nM | 6.85 | Binding Affinity (pKi) towards Melatonin receptor type 1A | 12672242 |
| Melatonin receptor type 1A | Ki | = | 141.25 | nM | 6.85 | Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A ... | 15943478 |
| Melatonin receptor | Ki | = | 287.0 | nM | 6.54 | Binding affinity for Melatonin receptor using 2-[125I]iodomelatonin as radioliga... | 9748358 |
| Melatonin receptor | IC50 | = | 1090.0 | nM | 5.96 | inhibitory concentration against Melatonin receptor | 9748358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 3 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 3 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 3 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor type 1C | 1 |
| 15943478 | 10.1021/jm048956y | Melatonin receptor type 1A | 1 |
| 15943478 | 10.1021/jm048956y | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine