Compound Detail
CHEMBL152698
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Basic Information
| ChEMBL ID | CHEMBL152698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBTBQKNTXFVGSP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
3.57
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| CG8425-PA [Drosophila melanogaster] CHEMBL4265 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Liver carboxylesterase CHEMBL3383 | IC50 | 4.61 | 4.61 | 24547.1 | 1 |
| Acylcarnitine hydrolase CHEMBL2217 | IC50 | 4.35 | 4.35 | 44668.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 5011.87 | nM | 5.3 | In vitro inhibition of carboxylesterase in human liver microsomes. | 12459025 |
| CG8425-PA [Drosophila melanogaster] | IC50 | = | 10000.0 | nM | 5.0 | In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. | 12459025 |
| Liver carboxylesterase | IC50 | = | 24547.09 | nM | 4.61 | In vitro inhibition of porcine carboxylesterase. | 12459025 |
| Acylcarnitine hydrolase | IC50 | = | 44668.36 | nM | 4.35 | Inhibition of carboxylesterase in murine 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