Compound Detail
CHEMBL3100127
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O=C1/C(=C\c2cn(CCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL3100127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZUDNSLTDXTQNF-COEJQBHMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.6
MW (Da)
10.12
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of human recombinant COX2 using arachidonic acid as substrate incubat... | 24332492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Mus musculus | 2 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Unchecked | 1 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Prostaglandin G/H synthase 1 | 1 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine