Compound Detail
CHEMBL1812857
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Basic Information
| ChEMBL ID | CHEMBL1812857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSKKAJLPNIHYRI-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
226.4
MW (Da)
4.07
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.32
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 8.32 | 8.32 | 4.8 | 2 |
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Cocaine esterase CHEMBL3180 | Ki | 7.12 | 6.9333 | 76.4 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 4.8 | nM | 8.32 | Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst... | 21733699 |
| Liver carboxylesterase 1 | Ki | = | 4.8 | nM | 8.32 | Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Liver carboxylesterase 1 | Ki | = | 15.1 | nM | 7.82 | Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as subst... | 21733699 |
| Cocaine esterase | Ki | = | 76.4 | nM | 7.12 | Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s... | 21733699 |
| Cocaine esterase | Ki | = | 77.0 | nM | 7.11 | Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Cocaine esterase | Ki | = | 271.0 | nM | 6.57 | Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11... | 21733699 |
| NON-PROTEIN TARGET | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human U373MG cells expressing human intestinal carboxyleste... | 21733699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21733699 | 10.1016/j.bmc.2011.06.012 | Cocaine esterase | 3 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Liver carboxylesterase 1 | 2 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | NON-PROTEIN TARGET | 2 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Acetylcholinesterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Cholinesterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | U373 MG | 1 |
| 23286284 | 10.1021/np300628a | Cocaine esterase | 1 |
| 23286284 | 10.1021/np300628a | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine