Compound Detail
CHEMBL16590
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CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)N(C)C(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL16590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJERMCGZUOOLBP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.2
MW (Da)
7.49
ALogP
6
HBA
1
HBD
84.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 200.0 | nM | 6.7 | Effect on production of LTB4 in human polymorphonuclear leukocytes | 8164257 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibition of human 5-Lipoxygenase. | 8164257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164257 | 10.1021/jm00034a013 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8164257 | 10.1021/jm00034a013 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine