Compound Detail
CHEMBL599590
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Basic Information
| ChEMBL ID | CHEMBL599590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBDDFXLYKUDJNH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.50
ALogP
6
HBA
0
HBD
48.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.17
EC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 7.17 | 7.17 | 67.1 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL4972 | Ki | 5.94 | 5.94 | 1140.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 67.1 | nM | 7.17 | Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expre... | 20043678 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 1140.0 | nM | 5.94 | Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells | 20043678 |
| Unchecked | EC50 | = | 1900.0 | nM | 5.72 | Agonist activity at human alpha7 nAChR/mouse 5HT3 chimeric receptor expressed in... | 20043678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20043678 | 10.1021/jm9015075 | Unchecked | 2 |
| 20043678 | 10.1021/jm9015075 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 20043678 | 10.1021/jm9015075 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine