Compound Detail
CHEMBL3900449
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Cc1c(CC(=O)N[C@@H](CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL3900449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNBDZFFKPLLERD-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
2.32
ALogP
8
HBA
2
HBD
157.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
Data from ChEMBL 36 via Core Engine