Compound Detail
CHEMBL4778023
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COc1cc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4778023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEODGYUMMDOZBN-QHCPKHFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
5.15
ALogP
9
HBA
1
HBD
116.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| 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 | 4700.0 | 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 decrease in prostaglandin production using... | 27158139 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of soya bean 15-LOX by enzyme immunoassay | 27158139 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using... | 27158139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27158139 | 10.1016/j.bmcl.2016.04.046 | ADMET | 4 |
| 27158139 | 10.1016/j.bmcl.2016.04.046 | Unchecked | 2 |
| 27158139 | 10.1016/j.bmcl.2016.04.046 | Prostaglandin G/H synthase 1 | 1 |
| 27158139 | 10.1016/j.bmcl.2016.04.046 | Prostaglandin G/H synthase 2 | 1 |
| 27158139 | 10.1016/j.bmcl.2016.04.046 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine