Compound Detail
CHEMBL374427
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COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
Basic Information
| ChEMBL ID | CHEMBL374427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUQAIXOPXQIGPX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
4.56
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.34 | 4.34 | 45900.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.3 | 4.3 | 49700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic ... | 15566290 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 740.0 | nM | 6.13 | Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionoph... | 15566290 |
| Prostaglandin G/H synthase 1 | IC50 | = | 25700.0 | nM | 4.59 | Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic ... | 15566290 |
| PC-3 | IC50 | = | 45900.0 | nM | 4.34 | Antiproliferative activity against androgen-independent human PC3 cells after 72... | 15566290 |
| LNCaP | IC50 | = | 49700.0 | nM | 4.3 | Antiproliferative activity against androgen-sensitive human LNCaP cells after 72... | 15566290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566290 | 10.1021/jm0407761 | PC-3 | 6 |
| 15566290 | 10.1021/jm0407761 | LNCaP | 5 |
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 1 | 1 |
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 2 | 1 |
| 15566290 | 10.1021/jm0407761 | Unchecked | 1 |
| 15566290 | 10.1021/jm0407761 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine