Compound Detail
CHEMBL58579
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Basic Information
| ChEMBL ID | CHEMBL58579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFDDCRIHMZGWBP-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
204.3
MW (Da)
1.94
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.39
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.39 | 7.37 | 4.1 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 4.1 | nM | 8.39 | Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI. | 8027974 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 450.0 | nM | 6.35 | Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin... | 8027974 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 840.0 | nM | 6.08 | Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with th... | 8027974 |
| Acetylcholinesterase | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of Electric eel AChE assessed as amount of thiocholine released using... | 24521095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027974 | 10.1021/jm00039a004 | 5-hydroxytryptamine receptor 2C | 2 |
| 8027974 | 10.1021/jm00039a004 | 5-hydroxytryptamine receptor 2A | 2 |
| 8027974 | 10.1021/jm00039a004 | Unchecked | 1 |
| 24521095 | 10.1021/np401003p | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine