Compound Detail
CHEMBL337576
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CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL337576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPDSGRXUCSJNAX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.3
MW (Da)
10.05
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Human 5-lipoxygenase | 7473582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473582 | 10.1021/jm00022a020 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 7473582 | 10.1021/jm00022a020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine