Compound Detail
CHEMBL5173939
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Basic Information
| ChEMBL ID | CHEMBL5173939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTNBRMLHCJBFFR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.99
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.29 | nM | 9.54 | Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... | 35969197 |
| Cholinesterase | IC50 | = | 0.75 | nM | 9.12 | Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... | 35969197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969197 | 10.1021/acs.jmedchem.2c00944 | SH-SY5Y | 5 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | PC-12 | 4 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | BV-2 | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Cholinesterase | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | HT-22 | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Acetylcholinesterase | 1 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | No relevant target | 1 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine