Compound Detail
CHEMBL3740377
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
Basic Information
| ChEMBL ID | CHEMBL3740377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASNVLUVKCDAISR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
6.08
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.93 | 7.925 | 11.8 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.84 | 7.83 | 14.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 11.75 | nM | 7.93 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... | - |
| Melatonin receptor type 1A | Ki | = | 12.0 | nM | 7.92 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... | - |
| Melatonin receptor type 1B | Ki | = | 14.45 | nM | 7.84 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... | - |
| Melatonin receptor type 1B | Ki | = | 15.0 | nM | 7.82 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00190K | Melatonin receptor type 1A | 2 |
| - | 10.1039/C5MD00190K | Melatonin receptor type 1B | 2 |
Data from ChEMBL 36 via Core Engine