Compound Detail
CHEMBL1812858
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Basic Information
| ChEMBL ID | CHEMBL1812858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWRWTVQQOXCDEU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
254.4
MW (Da)
4.85
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 8.12 | 8.12 | 7.6 | 2 |
| Cocaine esterase CHEMBL3180 | Ki | 7.59 | 7.4467 | 25.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 6.5 | nM | 8.19 | Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as subst... | 21733699 |
| Liver carboxylesterase 1 | Ki | = | 7.6 | nM | 8.12 | Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst... | 21733699 |
| Liver carboxylesterase 1 | Ki | = | 7.6 | nM | 8.12 | Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Cocaine esterase | Ki | = | 25.6 | nM | 7.59 | Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s... | 21733699 |
| Cocaine esterase | Ki | = | 26.0 | nM | 7.58 | Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Cocaine esterase | Ki | = | 66.8 | nM | 7.17 | Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11... | 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 | Acetylcholinesterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Cholinesterase | 1 |
| 23286284 | 10.1021/np300628a | Cocaine esterase | 1 |
| 23286284 | 10.1021/np300628a | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine