Compound Detail
CHEMBL2391134
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Basic Information
| ChEMBL ID | CHEMBL2391134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZQNFPDZRXCTIE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
250.2
MW (Da)
2.87
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.07
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 7.62 | 7.62 | 23.8 | 1 |
| Cocaine esterase CHEMBL3180 | Ki | 6.7 | 6.7 | 199.8 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.07 | 5.31 | 850.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 23.8 | nM | 7.62 | Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using... | 28112927 |
| Cocaine esterase | Ki | = | 199.8 | nM | 6.7 | Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells ... | 28112927 |
| RAW264.7 | IC50 | = | 850.0 | nM | 6.07 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 23232148 |
| RAW264.7 | IC50 | = | 28470.0 | nM | 4.55 | Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 24 hr... | 23232148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23232148 | 10.1016/j.bmc.2012.10.047 | RAW264.7 | 4 |
| 28112927 | 10.1021/acs.jmedchem.6b01849 | Cocaine esterase | 3 |
| 28112927 | 10.1021/acs.jmedchem.6b01849 | Liver carboxylesterase 1 | 3 |
| 23232148 | 10.1016/j.bmc.2012.10.047 | No relevant target | 1 |
| 28112927 | 10.1021/acs.jmedchem.6b01849 | Acetylcholinesterase | 1 |
| 28112927 | 10.1021/acs.jmedchem.6b01849 | Unchecked | 1 |
| 28112927 | 10.1021/acs.jmedchem.6b01849 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine