Compound Detail
CHEMBL14800
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COc1ccc2[nH]c(-c3ccccc3)c(CCNC(=O)C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c2c1
Basic Information
| ChEMBL ID | CHEMBL14800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRZQABGVYFHJRG-DMHOEKEMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
5.72
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 1100.0 | nM | 5.96 | Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp... | 7707316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707316 | 10.1021/jm00007a010 | Melatonin receptor | 1 |
| 7707316 | 10.1021/jm00007a010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine