Compound Detail
CHEMBL262565
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Basic Information
| ChEMBL ID | CHEMBL262565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFRYPNLJVPMTIS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.8
MW (Da)
7.17
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.03
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Acetylcholinesterase CHEMBL4768 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | Ki | = | 0.94 | nM | 9.03 | Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) | 15771436 |
| Acetylcholinesterase | Ki | = | 2.8 | nM | 8.55 | Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase | 15771436 |
| Cholinesterase | IC50 | = | 3.4 | nM | 8.47 | Inhibitory concentration against human butyrylcholinesterase | 15771436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771436 | 10.1021/jm049510k | Acetylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Unchecked | 1 |
| 15771436 | 10.1021/jm049510k | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine