Compound Detail
CHEMBL192258
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Basic Information
| ChEMBL ID | CHEMBL192258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVQVLAIMHVDZEL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
148.2
MW (Da)
1.46
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | Ki | 5.74 | 5.74 | 1840.0 | 2 |
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 5.31 | 5.31 | 4930.0 | 2 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.28 | 5.28 | 5270.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | Ki | = | 1840.0 | nM | 5.74 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Cocaine esterase | Ki | = | 1840.0 | nM | 5.74 | Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s... | 21733699 |
| Liver carboxylesterase 1 | Ki | = | 4930.0 | nM | 5.31 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 4930.0 | nM | 5.31 | Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as subst... | 21733699 |
| Liver carboxylesterase 1 | Ki | = | 5270.0 | nM | 5.28 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 5270.0 | nM | 5.28 | Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst... | 21733699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Liver carboxylesterase 1 | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Cocaine esterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Acetylcholinesterase | 1 |
| 21733699 | 10.1016/j.bmc.2011.06.012 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine