Compound Detail
CHEMBL421992
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Basic Information
| ChEMBL ID | CHEMBL421992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYFHIZKUSAXSSM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
2.71
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase CHEMBL3383 | IC50 | 7.36 | 7.36 | 43.6 | 1 |
| Cocaine esterase CHEMBL3180 | IC50 | 7.32 | 7.32 | 47.9 | 1 |
| CG8425-PA [Drosophila melanogaster] CHEMBL4265 | IC50 | 7.08 | 7.08 | 83.2 | 1 |
| Acylcarnitine hydrolase CHEMBL2217 | IC50 | 6.92 | 6.92 | 120.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase | IC50 | = | 43.65 | nM | 7.36 | In vitro inhibition of porcine carboxylesterase. | 12459025 |
| Cocaine esterase | IC50 | = | 47.86 | nM | 7.32 | In vitro inhibition of carboxylesterase in human liver microsomes. | 12459025 |
| CG8425-PA [Drosophila melanogaster] | IC50 | = | 83.18 | nM | 7.08 | In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. | 12459025 |
| Acylcarnitine hydrolase | IC50 | = | 120.23 | nM | 6.92 | Inhibition of carboxylesterase in murine liver microsomes. | 12459025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27320659 | 10.1016/j.bmc.2016.05.009 | 85/88 kDa calcium-independent phospholipase A2 | 3 |
| 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 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | Unchecked | 1 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | Cytosolic phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine