Compound Detail
CHEMBL3823621
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COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3823621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKOCQRADEXXKQB-VWLOTQADSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.89
ALogP
7
HBA
0
HBD
71.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4710.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using ar... | 27131067 |
| Unchecked | IC50 | = | 4710.0 | nM | 5.33 | Inhibition of soybean 15-LOX using arachidonic acid as substrate by enzyme immun... | 27131067 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of ovine COX-1 assessed as reduction in PGF2-alpha formation using ar... | 27131067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131067 | 10.1016/j.ejmech.2016.04.049 | Rattus norvegicus | 5 |
| 27131067 | 10.1016/j.ejmech.2016.04.049 | Unchecked | 2 |
| 27131067 | 10.1016/j.ejmech.2016.04.049 | Prostaglandin G/H synthase 2 | 1 |
| 27131067 | 10.1016/j.ejmech.2016.04.049 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine