Compound Detail
CHEMBL1096991
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CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)c5ccco5)c4c3)cc12
Basic Information
| ChEMBL ID | CHEMBL1096991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPSYHUKTMCNWPA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
6.48
ALogP
5
HBA
2
HBD
89.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.19
EC50 1 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 7.95 | 7.95 | 11.2 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.93 | 7.93 | 11.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 0.64 | nM | 9.19 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... | 20444610 |
| Melatonin receptor type 1A | EC50 | = | 11.2 | nM | 7.95 | Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma b... | 20444610 |
| Melatonin receptor type 1B | Ki | = | 11.8 | nM | 7.93 | Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... | 20444610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20444610 | 10.1016/j.bmc.2010.04.008 | Melatonin receptor type 1A | 5 |
| 20444610 | 10.1016/j.bmc.2010.04.008 | Melatonin receptor type 1B | 5 |
| 20444610 | 10.1016/j.bmc.2010.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine