Compound Detail
CHEMBL5557312
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Basic Information
| ChEMBL ID | CHEMBL5557312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHUHOIDFUZYNAU-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.13
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Kd 2 meas. best 7.21
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Cholinesterase CHEMBL5763 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Albumin CHEMBL3253 | Kd | 5.45 | 5.45 | 3530.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 27.0 | nM | 7.57 | Mixed-type inhibition of equine serum BChE using varying concentrations of butyr... | 38579622 |
| Cholinesterase | Kd | = | 62.0 | nM | 7.21 | Binding affinity to equine BChE in phosphate buffer at pH 8 assessed as equilibr... | 38579622 |
| Cholinesterase | IC50 | = | 65.0 | nM | 7.19 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 38579622 |
| Cholinesterase | IC50 | = | 72.0 | nM | 7.14 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincuba... | 38579622 |
| Albumin | Kd | = | 3530.0 | nM | 5.45 | Binding affinity to human serum albumin assessed as equilibrium dissociation con... | 38579622 |
| Acetylcholinesterase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 38579622 |
| SH-SY5Y | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 38579622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38579622 | 10.1016/j.ejmech.2024.116353 | Cholinesterase | 8 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | SH-SY5Y | 4 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Albumin | 3 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Acetylcholinesterase | 2 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | No relevant target | 2 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Amyloid-beta precursor protein | 1 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine