Compound Detail
CHEMBL3100125
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O=C1Nc2ccccc2/C1=C/c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3100125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUHYCYZPVRQIEP-PKAZHMFMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
7.08
ALogP
6
HBA
2
HBD
93.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 7900.0 | nM | 5.1 | 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