Compound Detail
CHEMBL366205
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Basic Information
| ChEMBL ID | CHEMBL366205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAOYLOCWJSLLJU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.0
MW (Da)
3.69
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.27
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 7.27 | 7.27 | 53.5 | 1 |
| Cocaine esterase CHEMBL3180 | Ki | 7.14 | 7.14 | 72.7 | 1 |
| Galanin receptor type 3 CHEMBL2731 | IC50 | 5.96 | 5.96 | 1102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 53.5 | nM | 7.27 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Cocaine esterase | Ki | = | 72.7 | nM | 7.14 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Galanin receptor type 3 | IC50 | = | 1102.0 | nM | 5.96 | PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... | - |
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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine