Compound Detail
CHEMBL364729
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Basic Information
| ChEMBL ID | CHEMBL364729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRGCYEIGVVTZCC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
245.9
MW (Da)
2.52
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | Ki | 6.06 | 6.06 | 875.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 5.99 | 5.99 | 1035.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.78 | 5.78 | 1670.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.26 | 5.26 | 5440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | Ki | = | 875.0 | nM | 6.06 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 1035.0 | nM | 5.99 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Acetylcholinesterase | Ki | = | 1670.0 | nM | 5.78 | Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthio... | 15828829 |
| Cholinesterase | Ki | = | 3200.0 | nM | 5.5 | Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylth... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 5440.0 | nM | 5.26 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine