Compound Detail
CHEMBL150098
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Basic Information
| ChEMBL ID | CHEMBL150098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMYZFHYKAPRFFQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
675.6
MW (Da)
7.47
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.1 | 5.995 | 790.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.1633 | 3000.0 | 3 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 410.0 | nM | 6.39 | Inhibitory effect on human platelet 12-lipoxygenase | 15267244 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 790.0 | nM | 6.1 | Inhibitory effect on human reticulocyte 15-lipoxygenase | 15267244 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of 15-lipoxygenase | 7494145 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity on sorbital accumulation in human retinal cells was determin... | 14613323 |
| Unchecked | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of 1-methyladenine-stimulated meiotic maturation in Asterina pectinif... | 15043436 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 6400.0 | nM | 5.19 | In vitro inhibitory activity against recombinant human aldose reductase (ALR2) w... | 14613323 |
| Unchecked | IC50 | = | 29600.0 | nM | 4.53 | Inhibition of pig brain microtubule assembly | 15043436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17311456 | 10.1021/np0605081 | Bacillus subtilis | 4 |
| 7494145 | 10.1021/np50123a008 | Unchecked | 4 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | NON-PROTEIN TARGET | 2 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Enterococcus faecium | 2 |
| 27399938 | 10.1021/acs.jnatprod.6b00229 | Staphylococcus aureus | 2 |
| 15043436 | 10.1021/np0304621 | Unchecked | 2 |
| 7494145 | 10.1021/np50123a008 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 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 |
| 19323567 | 10.1021/np800737z | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 7494145 | 10.1021/np50123a008 | GMP synthase [glutamine-hydrolyzing] | 1 |
| 14613323 | 10.1021/jm030957n | Aldo-keto reductase family 1 member B1 | 1 |
| 17311456 | 10.1021/np0605081 | ADMET | 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 |
| 15267244 | 10.1021/jm049872s | No relevant target | 1 |
| 14613323 | 10.1021/jm030957n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine