Compound Detail
CHEMBL14701
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Basic Information
| ChEMBL ID | CHEMBL14701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIPKDRNYKMLLCS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
4.29
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.7
IC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Melatonin receptor CHEMBL2095154 | Ki | 6.25 | 6.25 | 565.0 | 1 |
| Melatonin receptor CHEMBL2094268 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 199.53 | nM | 6.7 | Binding affinity was measured against cloned human Melatonin receptor type 1A su... | 9733487 |
| Melatonin receptor | Ki | = | 565.0 | nM | 6.25 | Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp... | 7707316 |
| Melatonin receptor | Ki | = | 1900.0 | nM | 5.72 | Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... | 9207940 |
| Melatonin receptor | IC50 | = | 7100.0 | nM | 5.15 | Inhibitory concentration against melatonin receptor by nonlinear fiting strategi... | 9207940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207940 | 10.1021/jm960651z | Melatonin receptor | 4 |
| 9733487 | 10.1021/jm970721h | Melatonin receptor type 1A | 3 |
| 9207940 | 10.1021/jm960651z | Unchecked | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 1 |
| 7707316 | 10.1021/jm00007a010 | Melatonin receptor | 1 |
| 7707316 | 10.1021/jm00007a010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine