Compound Detail
CHEMBL3576977
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COC(=O)CNC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3576977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEHGOEXGYWDJGB-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
0.77
ALogP
8
HBA
2
HBD
140.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Ki 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 5.33 | 5.33 | 4659.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.99 | 4.99 | 10340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.08 | 10'5/M | Glycine max |
| Ka | 1.81 | 10'2/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 97.0 | nM | 7.01 | Competitive inhibition of soyabean 5-LOX by UV-Visible spectrophotometry | 25956953 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
| Prostaglandin G/H synthase 2 | Ki | = | 4659.0 | nM | 5.33 | Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometr... | 25956953 |
| Prostaglandin G/H synthase 2 | IC50 | = | 10340.0 | nM | 4.99 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 4 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 3 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine