Compound Detail
CHEMBL451044
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Basic Information
| ChEMBL ID | CHEMBL451044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXOGOSLLGMYCNL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
292.5
MW (Da)
5.95
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL5566 | IC50 | 4.14 | 4.14 | 72320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 2380.0 | nM | 5.62 | Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachi... | 32738413 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2740.0 | nM | 5.56 | Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using ... | 32738413 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Na+K+ATpase from pig cortex | 6090589 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | IC50 | = | 72320.0 | nM | 4.14 | Inhibition of bovine brain PI-PLCgamma1 | 9677265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9677265 | 10.1021/np970367q | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | 1 |
| 9677265 | 10.1021/np970367q | MCF7 | 1 |
| 9677265 | 10.1021/np970367q | HT1197 | 1 |
| 9677265 | 10.1021/np970367q | HCT-15 | 1 |
| 9677265 | 10.1021/np970367q | ADMET | 1 |
| 9677265 | 10.1021/np970367q | A549 | 1 |
| 9677265 | 10.1021/np970367q | SK-OV-3 | 1 |
| 6090589 | 10.1021/np50033a023 | Unchecked | 1 |
| 32738413 | 10.1016/j.ejmech.2020.112620 | Prostaglandin G/H synthase 1 | 1 |
| 32738413 | 10.1016/j.ejmech.2020.112620 | Prostaglandin G/H synthase 2 | 1 |
| 32738413 | 10.1016/j.ejmech.2020.112620 | Unchecked | 1 |
| 32738413 | 10.1016/j.ejmech.2020.112620 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine