Compound Detail
CHEMBL5085345
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COC(=O)[C@H](Cc1ccc(O)cc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5085345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBVUQZHPUQOYQU-ZAQUEYBZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
804.9
MW (Da)
7.33
ALogP
14
HBA
2
HBD
172.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 34137625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Unchecked | 2 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 1 | 1 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 2 | 1 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine