Compound Detail
CHEMBL376291
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Basic Information
| ChEMBL ID | CHEMBL376291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEBLIIOSJXGVAW-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
271.7
MW (Da)
3.07
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 7.6 | 7.6 | 25.0 | 2 |
| Cocaine esterase CHEMBL3180 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.5 | 6.81 | 32.0 | 2 |
| Cholinesterase CHEMBL1914 | Ki | 4.66 | 4.66 | 21900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 25.0 | nM | 7.6 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Liver carboxylesterase 1 | Ki | = | 25.0 | nM | 7.6 | Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Unchecked | Ki | = | 32.0 | nM | 7.5 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Cocaine esterase | Ki | = | 32.0 | nM | 7.5 | Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay | 23286284 |
| Unchecked | Ki | = | 750.0 | nM | 6.12 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Cholinesterase | Ki | = | 21900.0 | nM | 4.66 | Inhibition of human BChE | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 23286284 | 10.1021/np300628a | Cocaine esterase | 1 |
| 23286284 | 10.1021/np300628a | Liver carboxylesterase 1 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine