Compound Detail
CHEMBL460809
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Basic Information
| ChEMBL ID | CHEMBL460809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJAGOKUXPHIFEB-UHFFFAOYSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
3.09
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.32
IC50 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.32 | 7.2725 | 4.8 | 4 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 8.19 | 7.555 | 6.5 | 2 |
| Liver carboxylesterase CHEMBL3383 | IC50 | 7.12 | 7.12 | 75.3 | 1 |
| Liver carboxylesterase B-1 CHEMBL2366498 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.49 | 5.49 | 3235.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4.786 | nM | 8.32 | Inhibition of human intestinal carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 5.495 | nM | 8.26 | Inhibition of rabbit carboxylesterase after 24 hrs | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 6.457 | nM | 8.19 | Inhibition of human carboxylesterase 1 after 24 hrs | 19062296 |
| Liver carboxylesterase | IC50 | = | 75.3 | nM | 7.12 | Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... | 11743738 |
| Liver carboxylesterase 1 | Ki | = | 120.23 | nM | 6.92 | Inhibition of human carboxylesterase 1 after 5 mins | 19062296 |
| Liver carboxylesterase B-1 | IC50 | = | 162.0 | nM | 6.79 | Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... | 11743738 |
| Unchecked | Ki | = | 407.38 | nM | 6.39 | Inhibition of rabbit carboxylesterase after 5 mins | 19062296 |
| Unchecked | Ki | = | 758.58 | nM | 6.12 | Inhibition of human intestinal carboxylesterase after 5 mins | 19062296 |
| Unchecked | IC50 | = | 3235.94 | nM | 5.49 | Inhibition of juvenile hormone esterase | 14604674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 4 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | 85/88 kDa calcium-independent phospholipase A2 | 3 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Liver carboxylesterase 1 | 2 |
| 11743738 | 10.1021/tx015508+ | Liver carboxylesterase | 1 |
| 11743738 | 10.1021/tx015508+ | Liver carboxylesterase B-1 | 1 |
| 11743738 | 10.1021/tx015508+ | Juvenile hormone esterase | 1 |
| 14604674 | 10.1016/j.bmc.2003.08.023 | Unchecked | 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