Compound Detail
CHEMBL371181
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Basic Information
| ChEMBL ID | CHEMBL371181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXPUVBFQXJHYNS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
1.94
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.93 | 5.6433 | 1170.0 | 3 |
| Cocaine esterase CHEMBL3180 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.1 | 5.085 | 7943.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 1170.0 | nM | 5.93 | Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf2... | 16107154 |
| Liver carboxylesterase 1 | Ki | = | 1174.9 | nM | 5.93 | Inhibition of human carboxylesterase 1 | 19062296 |
| Cocaine esterase | Ki | = | 8000.0 | nM | 5.1 | Inhibition constant against human intestinal carboxylesterase (hiCE) expressed i... | 16107154 |
| Unchecked | Ki | = | 7943.28 | nM | 5.1 | Inhibition of human intestinal carboxylesterase | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 8480.0 | nM | 5.07 | Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf2... | 16107154 |
| Unchecked | Ki | = | 8511.38 | nM | 5.07 | Inhibition of rabbit carboxylesterase | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16107154 | 10.1021/jm0504196 | Liver carboxylesterase 1 | 2 |
| 16107154 | 10.1021/jm0504196 | Acetylcholinesterase | 2 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 2 |
| 16107154 | 10.1021/jm0504196 | Cocaine esterase | 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