Compound Detail
CHEMBL2011499
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Basic Information
| ChEMBL ID | CHEMBL2011499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIFZZHUTNUAVBT-DHXVBOOMSA-N |
| Parent Compound | CHEMBL2021616 |
| Active Moiety | CHEMBL2021616 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
284.8
MW (Da)
4.47
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.87 | 7.18 | 13.6 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 13.6 | nM | 7.87 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 22185619 |
| Cholinesterase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 24568372 |
| Acetylcholinesterase | IC50 | = | 321.0 | nM | 6.49 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24568372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22185619 | 10.1021/jm200840c | Acetylcholinesterase | 3 |
| 24568372 | 10.1021/jm401824w | Acetylcholinesterase | 2 |
| 24568372 | 10.1021/jm401824w | Beta-secretase 1 | 2 |
| 22185619 | 10.1021/jm200840c | Cholinesterase | 1 |
| 22185619 | 10.1021/jm200840c | Unchecked | 1 |
| 22185619 | 10.1021/jm200840c | Beta-secretase 1 | 1 |
| 24568372 | 10.1021/jm401824w | Cholinesterase | 1 |
| 24568372 | 10.1021/jm401824w | Amyloid-beta precursor protein | 1 |
| 24568372 | 10.1021/jm401824w | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine