Compound Detail
CHEMBL1669701
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Basic Information
| ChEMBL ID | CHEMBL1669701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQYNIMPSBOGDGR-ZDUSSCGKSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
2.19
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.41
Ki 2 meas. best 8.57
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | uL/min | Homo sapiens |
| CL | 616.0 | uL/min | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... | 21237644 |
| Unchecked | EC50 | = | 3.9 | nM | 8.41 | Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as... | 21237644 |
| Unchecked | EC50 | = | 6.2 | nM | 8.21 | Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... | 21237644 |
| Unchecked | Ki | = | 9.9 | nM | 8.0 | Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... | 21237644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21237644 | 10.1016/j.bmcl.2010.12.068 | Unchecked | 8 |
| 21237644 | 10.1016/j.bmcl.2010.12.068 | Liver microsomes | 2 |
| 21237644 | 10.1016/j.bmcl.2010.12.068 | Brain | 1 |
| 21237644 | 10.1016/j.bmcl.2010.12.068 | Plasma | 1 |
| 21237644 | 10.1016/j.bmcl.2010.12.068 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine