Compound Detail
CHEMBL184450
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Basic Information
| ChEMBL ID | CHEMBL184450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEORPZCZECFIRK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
543.9
MW (Da)
6.47
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.46
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 5.815 | 500.0 | 2 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method | 32030976 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of porcine cerebellar microsomes SERCA2b by enzyme-coupled method | 32030976 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory effect on human reticulocyte 15-lipoxygenase | 15267244 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of rabbit skeletal muscle sarco/endoplasmic reticulum calcium ATPase ... | 23643898 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory effect on human platelet 12-lipoxygenase | 15267244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17149866 | 10.1021/jm060713d | Androgen receptor | 2 |
| 23643898 | 10.1016/j.bmc.2013.04.012 | Unchecked | 2 |
| 15267244 | 10.1021/jm049872s | No relevant target | 1 |
| 15267244 | 10.1021/jm049872s | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 15267244 | 10.1021/jm049872s | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 15267244 | 10.1021/jm049872s | Unchecked | 1 |
| 23643898 | 10.1016/j.bmc.2013.04.012 | Serum | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine