Compound Detail
CHEMBL3960040
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Basic Information
| ChEMBL ID | CHEMBL3960040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRPJPNQVNAQLEE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.70
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 0.7 | nM | 9.15 | Competitive inhibition of horse serum BChE in presence of varying levels of buty... | 27688184 |
| Cholinesterase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of horse serum BChE pretreated for 20 mins followed by butyrylthiocho... | 27688184 |
| Cholinesterase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human BChE pretreated for 20 mins followed by butyrylthiocholine i... | 27688184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27688184 | 10.1016/j.ejmech.2016.09.037 | NON-PROTEIN TARGET | 7 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Cholinesterase | 3 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Acetylcholinesterase | 2 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine