Compound Detail
CHEMBL153107
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Basic Information
| ChEMBL ID | CHEMBL153107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWKQGAPNBQJSNA-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
174.3
MW (Da)
2.89
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 4.55 | 4.55 | 28183.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 28183.83 | nM | 4.55 | In vitro inhibition of carboxylesterase in human liver microsomes. | 12459025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459025 | 10.1021/jm020072w | No relevant target | 2 |
| 12459025 | 10.1021/jm020072w | Cocaine esterase | 1 |
| 12459025 | 10.1021/jm020072w | Acylcarnitine hydrolase | 1 |
| 12459025 | 10.1021/jm020072w | Liver carboxylesterase | 1 |
| 12459025 | 10.1021/jm020072w | CG8425-PA [Drosophila melanogaster] | 1 |
Data from ChEMBL 36 via Core Engine