Compound Detail
CHEMBL5078555
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Basic Information
| ChEMBL ID | CHEMBL5078555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVWLKHFEAAHNIO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
509.1
MW (Da)
7.56
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.58 | 9.58 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.265 | nM | 9.58 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 33829779 |
| Acetylcholinesterase | IC50 | = | 2.54 | nM | 8.6 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 33829779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33829779 | 10.1021/acs.jmedchem.1c00048 | BV-2 | 9 |
| 33829779 | 10.1021/acs.jmedchem.1c00048 | HepG2 | 3 |
| 33829779 | 10.1021/acs.jmedchem.1c00048 | ADMET | 1 |
| 33829779 | 10.1021/acs.jmedchem.1c00048 | SH-SY5Y | 1 |
| 33829779 | 10.1021/acs.jmedchem.1c00048 | Cholinesterase | 1 |
| 33829779 | 10.1021/acs.jmedchem.1c00048 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine