Compound Detail
CHEMBL152843
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Basic Information
| ChEMBL ID | CHEMBL152843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQHGRUHRHLFMBX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
210.2
MW (Da)
3.87
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 5.36 | 5.36 | 4365.2 | 1 |
| CG8425-PA [Drosophila melanogaster] CHEMBL4265 | IC50 | 5.17 | 5.17 | 6760.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.17 | 5.17 | 6760.8 | 1 |
| Liver carboxylesterase CHEMBL3383 | IC50 | 4.67 | 4.67 | 21379.6 | 1 |
| Acylcarnitine hydrolase CHEMBL2217 | IC50 | 4.42 | 4.42 | 38018.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 4365.16 | nM | 5.36 | In vitro inhibition of carboxylesterase in human liver microsomes. | 12459025 |
| CG8425-PA [Drosophila melanogaster] | IC50 | = | 6760.83 | nM | 5.17 | In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. | 12459025 |
| Unchecked | IC50 | = | 6760.83 | nM | 5.17 | Inhibition of juvenile hormone esterase | 14604674 |
| Liver carboxylesterase | IC50 | = | 21379.62 | nM | 4.67 | In vitro inhibition of porcine carboxylesterase. | 12459025 |
| Acylcarnitine hydrolase | IC50 | = | 38018.94 | nM | 4.42 | Inhibition of carboxylesterase in murine liver microsomes. | 12459025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459025 | 10.1021/jm020072w | No relevant target | 2 |
| - | 10.1016/S0960-894X(01)80261-4 | Catharanthus roseus | 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