Compound Detail
CHEMBL338755
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Basic Information
| ChEMBL ID | CHEMBL338755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYTNXFSVOOZIHV-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
6.78
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.22
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | Ki | 10.22 | 10.22 | 0.1 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 8.22 | 8.22 | 6.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 7.92 | 7.92 | 12.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.06 | nM | 10.22 | Inhibition of fetal Bovine serum AChE | 12502352 |
| Acetylcholinesterase | Ki | = | 0.06 | nM | 10.22 | Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase | 15771436 |
| Acetylcholinesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibitory concentration against human Acetylcholinesterase | 15771436 |
| Acetylcholinesterase | Ki | = | 0.54 | nM | 9.27 | Inhibition of human recombinant AChE | 18479118 |
| Butyrylcholinesterase | Ki | = | 6.0 | nM | 8.22 | Inhibition of Equine Butyrylcholinesterase | 12502352 |
| Butyrylcholinesterase | Ki | = | 6.0 | nM | 8.22 | Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) | 15771436 |
| Cholinesterase | IC50 | = | 10.4 | nM | 7.98 | Inhibitory concentration against human butyrylcholinesterase | 15771436 |
| Cholinesterase | Ki | = | 12.13 | nM | 7.92 | Inhibition of human recombinant BuChE | 18479118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771436 | 10.1021/jm049510k | Acetylcholinesterase | 2 |
| 12502352 | 10.1021/jm0255668 | Acetylcholinesterase | 1 |
| 12502352 | 10.1021/jm0255668 | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Unchecked | 1 |
| 15771436 | 10.1021/jm049510k | Cholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Cholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine