Compound Detail
CHEMBL178896
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CCOC(=O)CCC(=O)N(O)C(C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL178896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBHNUXSXSYSDKG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.41
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 5100.0 | nM | 5.29 | Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leuke... | 10230624 |
| Cyclooxygenase | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity against cyclooxygenase (COX) in intact rat barophilic leukem... | 10230624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Cyclooxygenase | 2 |
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 10230624 | 10.1016/s0960-894x(99)00117-1 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine