Compound Detail
CHEMBL1774307
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CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL1774307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDEXSAJYKKIZII-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
641.0
MW (Da)
7.84
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.04 | 5.025 | 9200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition ... | 21466167 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition ... | 21466167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21466167 | 10.1021/jm101309g | Polyunsaturated fatty acid 5-lipoxygenase | 6 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 3 |
Data from ChEMBL 36 via Core Engine