Compound Detail
CHEMBL2007996
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Basic Information
| ChEMBL ID | CHEMBL2007996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKCBMHDZLYYTMI-WDEREUQCSA-N |
5
Targets
7
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 7 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.13 | 9.13 | 0.7 | 2 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.94 | 8.94 | 1.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.65 | 6.65 | 222.0 | 2 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.39 | 4.39 | 40996.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.62 | nM | 9.21 | Inhibition of recombinant mouse AChE using acetylthiocholine iodide as substrate... | 35271276 |
| Acetylcholinesterase | IC50 | = | 0.74 | nM | 9.13 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24568372 |
| Acetylcholinesterase | IC50 | = | 0.74 | nM | 9.13 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 35271276 |
| Acetylcholinesterase | IC50 | = | 1.15 | nM | 8.94 | Inhibition of bovine erythrocyte AChE | 17154513 |
| Cholinesterase | IC50 | = | 222.0 | nM | 6.65 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 24568372 |
| Cholinesterase | IC50 | = | 222.0 | nM | 6.65 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 35271276 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 40996.0 | nM | 4.39 | Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 ... | 35271276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568372 | 10.1021/jm401824w | Acetylcholinesterase | 2 |
| 24568372 | 10.1021/jm401824w | Beta-secretase 1 | 2 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Bifunctional epoxide hydrolase 2 | 2 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Acetylcholinesterase | 2 |
| 17154513 | 10.1021/jm060945c | Acetylcholinesterase | 1 |
| 24568372 | 10.1021/jm401824w | Cholinesterase | 1 |
| 24568372 | 10.1021/jm401824w | Amyloid-beta precursor protein | 1 |
| 24568372 | 10.1021/jm401824w | No relevant target | 1 |
| 35271276 | 10.1021/acs.jmedchem.1c02150 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine