Compound Detail
CHEMBL3576974
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Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL3576974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSUCZAQRBMNZKQ-VWLOTQADSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
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 3 meas. best 8.4
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.19 | 7.19 | 64.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.36 | 4.36 | 43500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.06 | 10'6/M | Glycine max |
| Ka | 3.25 | 10'6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
| Prostaglandin G/H synthase 2 | Ki | = | 5.0 | nM | 8.3 | Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometr... | 25956953 |
| Unchecked | Ki | = | 64.0 | nM | 7.19 | Competitive inhibition of soyabean 5-LOX by UV-Visible spectrophotometry | 25956953 |
| Prostaglandin G/H synthase 2 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 43500.0 | nM | 4.36 | Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid... | 25956953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 6 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 5 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Mus musculus | 2 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine