Compound Detail
CHEMBL51197
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Basic Information
| ChEMBL ID | CHEMBL51197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRIQNQYNWBQHLY-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
509.8
MW (Da)
8.70
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.46
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | Ki | 7.46 | 7.46 | 35.0 | 3 |
| Cholinesterase CHEMBL5763 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | Ki | 6.47 | 6.47 | 340.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate | 28371641 |
| Butyrylcholinesterase | Ki | = | 35.0 | nM | 7.46 | Inhibition of Equine Butyrylcholinesterase | 12502352 |
| Butyrylcholinesterase | Ki | = | 35.0 | nM | 7.46 | Inhibition of equine (Eq) Butyrylcholinesterase | 11425559 |
| Butyrylcholinesterase | Ki | = | 35.0 | nM | 7.46 | Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) | 15771436 |
| Acetylcholinesterase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of fetal bovine serum AChE using acetylthiocholine iodide as substrat... | 28371641 |
| Acetylcholinesterase | Ki | = | 340.0 | nM | 6.47 | Inhibition of fetal Bovine serum AChE | 12502352 |
| Acetylcholinesterase | Ki | = | 340.0 | nM | 6.47 | Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS) | 11425559 |
| Acetylcholinesterase | Ki | = | 340.0 | nM | 6.47 | Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase | 15771436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502352 | 10.1021/jm0255668 | Acetylcholinesterase | 1 |
| 12502352 | 10.1021/jm0255668 | Butyrylcholinesterase | 1 |
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Acetylcholinesterase | 1 |
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Acetylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Unchecked | 1 |
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Cholinesterase | 1 |
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine