Compound Detail
CHEMBL539051
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Basic Information
| ChEMBL ID | CHEMBL539051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFZAUYQGOHTKKJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL325338 |
| Active Moiety | CHEMBL325338 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.42 | 7.42 | 37.8 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.42 | 7.42 | 38.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.1 | 7.1 | 79.3 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 38.5 | nM | 7.42 | In vitro inhibitory concentration against bovine acetylcholinesterase enzyme | 11741490 |
| Acetylcholinesterase | IC50 | = | 37.8 | nM | 7.42 | In vitro inhibitory concentration against acetylcholinesterase of human erythroc... | 11741490 |
| Cholinesterase | IC50 | = | 79.3 | nM | 7.1 | In vitro inhibitory concentration against BChE of human serum | 11741490 |
| Trypanosoma brucei | IC50 | = | 1290.0 | nM | 5.89 | Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 4... | 21315611 |
| L6 | IC50 | = | 15600.0 | nM | 4.81 | Cytotoxicity against rat L6 cells after 6 days by Alamar blue assay | 21315611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741490 | 10.1021/jm010949b | Acetylcholinesterase | 3 |
| 21315611 | 10.1016/j.bmc.2011.01.028 | Trypanosoma brucei | 2 |
| 11741490 | 10.1021/jm010949b | Cholinesterase | 1 |
| 11741490 | 10.1021/jm010949b | Cholinesterases; ACHE & BCHE | 1 |
| 21315611 | 10.1016/j.bmc.2011.01.028 | L6 | 1 |
| 21315611 | 10.1016/j.bmc.2011.01.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine