Compound Detail
CHEMBL76658
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Basic Information
| ChEMBL ID | CHEMBL76658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROTFGKJJMRTWBD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
7.00
ALogP
4
HBA
3
HBD
69.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.06 | 8.06 | 8.8 | 3 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 7.09 | 7.09 | 81.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8.8 | nM | 8.06 | Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate ... | 10476864 |
| Acetylcholinesterase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of rat AChE | 18479118 |
| Acetylcholinesterase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine... | 30744931 |
| Butyrylcholinesterase | IC50 | = | 81.5 | nM | 7.09 | Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE... | 10476864 |
| Butyrylcholinesterase | IC50 | = | 81.5 | nM | 7.09 | Inhibition of rat BuChE | 18479118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 3 |
| 10476864 | 10.1016/s0960-894x(99)00396-0 | Acetylcholinesterase | 1 |
| 10476864 | 10.1016/s0960-894x(99)00396-0 | Butyrylcholinesterase | 1 |
| 10476864 | 10.1016/s0960-894x(99)00396-0 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Butyrylcholinesterase | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
Data from ChEMBL 36 via Core Engine