Compound Detail
CHEMBL4444717
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Cc1nc(C)c(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(Cl)cc3)CC2)nc1C
Basic Information
| ChEMBL ID | CHEMBL4444717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZEGVBRYNLLTHR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
5.67
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.5 | 6.5 | 312.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 339.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 21.86 | nM | 7.66 | Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mi... | 31299586 |
| Prostaglandin G/H synthase 1 | IC50 | = | 312.4 | nM | 6.5 | Inhibition of ovine COX-1 using arachidonic acid as substrate incubated for 5 mi... | 31299586 |
| Unchecked | IC50 | = | 339.0 | nM | 6.47 | Inhibition of soyabean 15-LOX preincubated for 5 mins followed by susbtrate addi... | 31299586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31299586 | 10.1016/j.ejmech.2019.07.004 | Unchecked | 2 |
| 31299586 | 10.1016/j.ejmech.2019.07.004 | Mus musculus | 1 |
| 31299586 | 10.1016/j.ejmech.2019.07.004 | Prostaglandin G/H synthase 1 | 1 |
| 31299586 | 10.1016/j.ejmech.2019.07.004 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine