Compound Detail
CHEMBL1783191
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Basic Information
| ChEMBL ID | CHEMBL1783191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAKBJGAKWDBTMR-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.50
ALogP
5
HBA
2
HBD
55.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
IC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 8.0 | 7.76 | 9.9 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 7.61 | 7.61 | 24.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.98 | 6.98 | 104.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 6.92 | 6.86 | 120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 9.9 | nM | 8.0 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | IC50 | = | 24.4 | nM | 7.61 | Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine ch... | 21497959 |
| Cholinesterase | Ki | = | 30.0 | nM | 7.52 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | IC50 | = | 104.4 | nM | 6.98 | Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chlo... | 21497959 |
| Acetylcholinesterase | Ki | = | 120.0 | nM | 6.92 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | Ki | = | 160.0 | nM | 6.8 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... | 31376562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 2 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Acetylcholinesterase | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Cholinesterase | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Unchecked | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine