Compound Detail
CHEMBL1085781
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Basic Information
| ChEMBL ID | CHEMBL1085781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKTXFNWLILBNOJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
1.93
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.17 | 4.17 | 68300.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.17 | 4.17 | 68300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of electric eel AChE | 20472431 |
| Acetylcholinesterase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human AChE incubated with compounf for 5 mins before addition of s... | 21429752 |
| Cholinesterase | IC50 | = | 68300.0 | nM | 4.17 | Inhibition of equine serum BuChE | 20472431 |
| Butyrylcholinesterase | IC50 | = | 68300.0 | nM | 4.17 | Inhibition of equine BChE incubated with compounf for 5 mins before addition of ... | 21429752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20472431 | 10.1016/j.bmcl.2010.04.108 | Acetylcholinesterase | 1 |
| 20472431 | 10.1016/j.bmcl.2010.04.108 | Cholinesterase | 1 |
| 20472431 | 10.1016/j.bmcl.2010.04.108 | Unchecked | 1 |
| 21429752 | 10.1016/j.bmc.2011.02.030 | Unchecked | 1 |
| 21429752 | 10.1016/j.bmc.2011.02.030 | Butyrylcholinesterase | 1 |
| 21429752 | 10.1016/j.bmc.2011.02.030 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine