Compound Detail
CHEMBL5286217
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COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OC(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5286217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTESWYRKYSNDOQ-BWAHOGKJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
5.45
ALogP
6
HBA
1
HBD
105.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincu... | 35685617 |
| Dihydrofolate reductase | IC50 | = | 280.0 | nM | 6.55 | Inhibition of DHFR (unknown origin) | 35685617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35685617 | 10.1039/d1md00280e | Prostaglandin G/H synthase 2 | 1 |
| 35685617 | 10.1039/d1md00280e | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine