Compound Detail
CHEMBL192241
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Basic Information
| ChEMBL ID | CHEMBL192241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QELAVTMDKHSMOP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
303.1
MW (Da)
3.65
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.82 | 7.745 | 15.1 | 2 |
| Cocaine esterase CHEMBL3180 | Ki | 7.67 | 7.67 | 21.3 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 7.11 | 7.11 | 77.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 15.0 | nM | 7.82 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Unchecked | Ki | = | 15.14 | nM | 7.82 | Inhibition of rabbit carboxylesterase | 19062296 |
| Cocaine esterase | Ki | = | 21.3 | nM | 7.67 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Unchecked | Ki | = | 21.38 | nM | 7.67 | Inhibition of human intestinal carboxylesterase | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 77.6 | nM | 7.11 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 77.62 | nM | 7.11 | Inhibition of human carboxylesterase 1 | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | No relevant target | 1 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine