Compound Detail
CHEMBL3971112
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Basic Information
| ChEMBL ID | CHEMBL3971112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGCVMPGXEBMMCL-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
3.56
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Kd 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Albumin CHEMBL3253 | Kd | 6.07 | 6.07 | 850.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human BChE pretreated for 20 mins followed by butyrylthiocholine i... | 27688184 |
| Cholinesterase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of horse serum BChE pretreated for 20 mins followed by butyrylthiocho... | 27688184 |
| Albumin | Kd | = | 850.0 | nM | 6.07 | Binding affinity to human serum albumin assessed as equilibrium dissociation con... | 38579622 |
| Acetylcholinesterase | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of human AChE pretreated for 20 mins followed by acetylthiocholine io... | 27688184 |
| Acetylcholinesterase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of electric eel AChE pretreated for 20 mins followed by acetylthiocho... | 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 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Albumin | 3 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Acetylcholinesterase | 2 |
| 27688184 | 10.1016/j.ejmech.2016.09.037 | Unchecked | 1 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine