Compound Detail
CHEMBL5532599
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Basic Information
| ChEMBL ID | CHEMBL5532599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXALDLSUSGAMF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.09
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.12
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.12 | 6.12 | 765.0 | 1 |
| Cholinesterase CHEMBL5763 | Kd | 6.12 | 6.12 | 759.0 | 1 |
| Albumin CHEMBL3253 | Kd | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 765.0 | nM | 6.12 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 38579622 |
| Cholinesterase | Kd | = | 759.0 | nM | 6.12 | Binding affinity to equine BChE in phosphate buffer at pH 8 assessed as equilibr... | 38579622 |
| Albumin | Kd | = | 1640.0 | nM | 5.79 | Binding affinity to human serum albumin assessed as equilibrium dissociation con... | 38579622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38579622 | 10.1016/j.ejmech.2024.116353 | Cholinesterase | 5 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Albumin | 3 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine