Compound Detail
CHEMBL3576978
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Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL3576978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVNDWKYBZGLGEE-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
2.78
ALogP
7
HBA
4
HBD
167.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Unchecked | IC50 | = | 5610.0 | nM | 5.25 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 2 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine