Compound Detail
CHEMBL3425889
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Basic Information
| ChEMBL ID | CHEMBL3425889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOTXDCBFMQPCNA-BNSHTTSQSA-M |
| Parent Compound | CHEMBL3559273 |
| Active Moiety | CHEMBL3559273 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.83
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25822852 | 10.1021/acs.jmedchem.5b00139 | Unchecked | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 34323486 | 10.1021/acs.jmedchem.1c00465 | c-di-GMP G-quadruplex | 2 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | HeLa | 1 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | ADMET | 1 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
| 34323486 | 10.1021/acs.jmedchem.1c00465 | Pseudomonas aeruginosa | 1 |
| 34323486 | 10.1021/acs.jmedchem.1c00465 | quadruplex DNA | 1 |
Data from ChEMBL 36 via Core Engine