Compound Detail
CHEMBL362761
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Basic Information
| ChEMBL ID | CHEMBL362761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDMKXEGTHGJWLG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
659.6
MW (Da)
7.76
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.16 | 5.955 | 700.0 | 2 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.16 | 5.955 | 700.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.02 | 5.02 | 9480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 700.0 | nM | 6.16 | Inhibitory effect on human platelet 12-lipoxygenase | 15267244 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human 15-lipoxygenase | 21739938 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory effect on human reticulocyte 15-lipoxygenase | 15267244 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human platelet-type 12-lipoxygenase | 21739938 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory effect on soybean 15-lipoxygenase | 15267244 |
| MCF7 | IC50 | = | 9480.0 | nM | 5.02 | Antiproliferative activity against human MCF7 cells | 18198840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18198840 | 10.1021/np070244y | Streptomyces | 4 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Enterococcus faecium | 2 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Staphylococcus aureus | 2 |
| 9463111 | 10.1021/np970271w | Cladosporium cucumerinum | 2 |
| 9463111 | 10.1021/np970271w | Artemia salina | 1 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | NON-PROTEIN TARGET | 1 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Candida albicans | 1 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Pseudomonas aeruginosa | 1 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Escherichia coli | 1 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 9463111 | 10.1021/np970271w | Escherichia coli | 1 |
| 15267244 | 10.1021/jm049872s | No relevant target | 1 |
| 9463111 | 10.1021/np970271w | Bacillus subtilis | 1 |
| - | 10.1021/np50069a043 | Staphylococcus aureus | 1 |
| - | 10.1021/np50069a043 | Bacillus subtilis | 1 |
| 18198840 | 10.1021/np070244y | MCF7 | 1 |
| 15267244 | 10.1021/jm049872s | Unchecked | 1 |
| 15267244 | 10.1021/jm049872s | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 15267244 | 10.1021/jm049872s | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine