Compound Detail
CHEMBL5201089
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Basic Information
| ChEMBL ID | CHEMBL5201089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRFKZZKBOMGITD-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.16
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.68
Kd 1 meas. best 10.19
Ki 1 meas. best 10.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 10.68 | 10.68 | 0.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 10.41 | 10.41 | 0.0 | 1 |
| Cholinesterase CHEMBL1914 | Kd | 10.19 | 10.19 | 0.1 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 10.03 | 10.03 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.021 | nM | 10.68 | Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... | 35969197 |
| Cholinesterase | IC50 | = | 0.039 | nM | 10.41 | Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... | 35969197 |
| Cholinesterase | Kd | = | 0.064 | nM | 10.19 | Binding affinity to human BChE assessed as dissociation constant by surface plas... | 35969197 |
| Cholinesterase | Ki | = | 0.094 | nM | 10.03 | Inhibition of human BChE assessed as inhibition constant | 35969197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Cholinesterase | 12 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Mus musculus | 5 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | ADMET | 4 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Acetylcholinesterase | 1 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | No relevant target | 1 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine