Compound Detail
CHEMBL222292
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL222292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTXIILHWOQZVAQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
216.0
MW (Da)
2.13
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.255 | 1420.0 | 2 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1420.0 | nM | 5.85 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Liver carboxylesterase 1 | Ki | = | 9400.0 | nM | 5.03 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 21800.0 | nM | 4.66 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine