Compound Detail
CHEMBL3648356
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Basic Information
| ChEMBL ID | CHEMBL3648356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCRUCMHMQXUZAT-LBPRGKRZSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.69
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.82
IC50 2 meas. best 10.24
Ki 2 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 10.82 | 10.82 | 0.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 10.51 | 10.51 | 0.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 10.24 | 10.24 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | EC50 | = | 0.015 | nM | 10.82 | Agonist activity at human MT1 expressed in CHO-K1 cells assessed as inhibition o... | 33682410 |
| Melatonin receptor type 1A | Ki | = | 0.031 | nM | 10.51 | Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1A | IC50 | = | 0.057 | nM | 10.24 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
| Melatonin receptor type 1B | Ki | = | 0.07 | nM | 10.15 | Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1B | IC50 | = | 0.13 | nM | 9.89 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
| Melatonin receptor type 1B | EC50 | = | 0.51 | nM | 9.29 | Agonist activity at human MT2 expressed in CHO-K1 cells assessed as inhibition o... | 33682410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33682410 | 10.1021/acs.jmedchem.0c01836 | ADMET | 3 |
| 33682410 | 10.1021/acs.jmedchem.0c01836 | Melatonin receptor type 1A | 2 |
| 33682410 | 10.1021/acs.jmedchem.0c01836 | Melatonin receptor type 1B | 2 |
| 33682410 | 10.1021/acs.jmedchem.0c01836 | Felis catus | 1 |
Data from ChEMBL 36 via Core Engine