Compound Detail
CHEMBL222795
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Basic Information
| ChEMBL ID | CHEMBL222795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUDXQUPHRIDGMU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.22
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.65 | 4.65 | 22200.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 4.0 | 4.0 | 98900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 22200.0 | nM | 4.65 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Cholinesterase | Ki | = | 98900.0 | nM | 4.0 | Inhibition of human BChE | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine