Compound Detail
CHEMBL33101
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Basic Information
| ChEMBL ID | CHEMBL33101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCSMVVOBRKZSPZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178574 |
| Active Moiety | CHEMBL1178574 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
226.3
MW (Da)
1.14
ALogP
4
HBA
1
HBD
50.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8400.0 | nM | 5.08 | Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human er... | 2913310 |
| Acetylcholinesterase | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC) | 2913310 |
| Acetylcholinesterase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of eel acetylcholinesterase (AChE) activity by 50% | 2913310 |
| Homo sapiens | IC50 | = | 12000.0 | nM | 4.92 | Concentration of the HOX that inhibits 50% of AChE (Acetylcholinesterase) activi... | 6492073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2913310 | 10.1021/jm00122a034 | Acetylcholinesterase | 12 |
| 2913310 | 10.1021/jm00122a034 | Mus musculus | 8 |
| 6492073 | 10.1021/jm00377a010 | ADMET | 4 |
| 2913310 | 10.1021/jm00122a034 | No relevant target | 2 |
| 6492073 | 10.1021/jm00377a010 | No relevant target | 2 |
| 6492073 | 10.1021/jm00377a010 | Homo sapiens | 1 |
| 6492073 | 10.1021/jm00377a010 | Anguilliformes | 1 |
Data from ChEMBL 36 via Core Engine