Compound Detail
CHEMBL155621
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Basic Information
| ChEMBL ID | CHEMBL155621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAGOHNFKWBKUKQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
2.11
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 7.33 | 7.33 | 46.8 | 1 |
| Liver carboxylesterase CHEMBL3383 | IC50 | 7.0 | 6.5 | 100.0 | 3 |
| CG8425-PA [Drosophila melanogaster] CHEMBL4265 | IC50 | 6.83 | 6.83 | 147.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.83 | 6.83 | 147.9 | 1 |
| Acylcarnitine hydrolase CHEMBL2217 | IC50 | 6.35 | 6.35 | 446.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 46.77 | nM | 7.33 | In vitro inhibition of carboxylesterase in human liver microsomes. | 12459025 |
| Liver carboxylesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of pig liver carboxylesterase after 15 mins | 18023188 |
| CG8425-PA [Drosophila melanogaster] | IC50 | = | 147.91 | nM | 6.83 | In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. | 12459025 |
| Unchecked | IC50 | = | 147.91 | nM | 6.83 | Inhibition of juvenile hormone esterase | 14604674 |
| Acylcarnitine hydrolase | IC50 | = | 446.68 | nM | 6.35 | Inhibition of carboxylesterase in murine liver microsomes. | 12459025 |
| Liver carboxylesterase | IC50 | = | 470.0 | nM | 6.33 | Inhibition of pig liver carboxylesterase after 5 mins | 18023188 |
| Liver carboxylesterase | IC50 | = | 676.08 | nM | 6.17 | In vitro inhibition of porcine carboxylesterase. | 12459025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459025 | 10.1021/jm020072w | No relevant target | 2 |
| 18023188 | 10.1016/j.bmc.2007.10.081 | Liver carboxylesterase | 2 |
| 18023188 | 10.1016/j.bmc.2007.10.081 | Fatty-acid amide hydrolase 1 | 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 |
| 14604674 | 10.1016/j.bmc.2003.08.023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine