Compound Detail
CHEMBL601410
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Basic Information
| ChEMBL ID | CHEMBL601410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQBQXOPFEOSWPV-UHFFFAOYSA-L |
| Parent Compound | CHEMBL582464 |
| Active Moiety | CHEMBL582464 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.83
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human plasmatic BChE by modified Ellman's method | 21397501 |
| Acetylcholinesterase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human erythrocyte recombinant AChE by modified Ellman's method | 21397501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20053562 | 10.1016/j.bmcl.2009.12.079 | Unchecked | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Acetylcholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine