Compound Detail
CHEMBL33415
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Basic Information
| ChEMBL ID | CHEMBL33415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNHLXIXCQDGUCQ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
311.2
MW (Da)
2.62
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.44
IC50 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | Ki | 10.44 | 10.3733 | 0.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 9.89 | 9.89 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.7 | - | Coturnix |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 0.036 | nM | 10.44 | Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... | 9207941 |
| Melatonin receptor | Ki | = | 0.036 | nM | 10.44 | Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... | 9207940 |
| Unchecked | Ki | = | 0.045 | nM | 10.35 | Displacement of 2-[1251]-iodomelatonin from rabbit parietal cortex melatonin rec... | 31727472 |
| Melatonin receptor | Ki | = | 0.058 | nM | 10.24 | Inhibition of 2-[125I]iodomelatonin binding to melatonin receptor in quail brain... | 8258829 |
| Melatonin receptor | IC50 | = | 0.13 | nM | 9.89 | Inhibitory activity against melatonin receptor in the quail optica tecta using 2... | 9207941 |
| Melatonin receptor | IC50 | = | 0.13 | nM | 9.89 | Inhibitory activity against melatonin receptor in the quail optica tecta using 2... | 9207940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207941 | 10.1021/jm960653j | Melatonin receptor | 5 |
| 9207940 | 10.1021/jm960651z | Melatonin receptor | 5 |
| 8258829 | 10.1021/jm00077a010 | Melatonin receptor | 4 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 2 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 2 |
| 31727472 | 10.1016/j.ejmech.2019.111847 | Unchecked | 2 |
| 8258829 | 10.1021/jm00077a010 | Oryctolagus cuniculus | 1 |
| 9207941 | 10.1021/jm960653j | Unchecked | 1 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 9207940 | 10.1021/jm960651z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine