Compound Detail
CHEMBL189162
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Basic Information
| ChEMBL ID | CHEMBL189162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUUMQBIJNWGQLU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
5.06
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.98 | 8.3433 | 1.0 | 3 |
| Cocaine esterase CHEMBL3180 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 6.59 | 6.59 | 255.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.04 | nM | 8.98 | Inhibition constant against rabbit liver carboxylesterase (rCE) expressed in Sf2... | 16107154 |
| Unchecked | Ki | = | 1.047 | nM | 8.98 | Inhibition of rabbit carboxylesterase | 19062296 |
| Cocaine esterase | Ki | = | 85.0 | nM | 7.07 | Inhibition constant against human intestinal carboxylesterase (hiCE) expressed i... | 16107154 |
| Unchecked | Ki | = | 85.11 | nM | 7.07 | Inhibition of human intestinal carboxylesterase | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 255.0 | nM | 6.59 | Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf2... | 16107154 |
| Liver carboxylesterase 1 | Ki | = | 257.04 | nM | 6.59 | Inhibition of human carboxylesterase 1 | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 2 |
| 16107154 | 10.1021/jm0504196 | Cocaine esterase | 1 |
| 16107154 | 10.1021/jm0504196 | Liver carboxylesterase 1 | 1 |
| 16107154 | 10.1021/jm0504196 | Unchecked | 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