Compound Detail
CHEMBL1780080
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CCN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL1780080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWMFCUROZUDFLT-SAPNQHFASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
5.89
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.35 | 6.35 | 450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins... | 21570309 |
| Prostaglandin G/H synthase 2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of ovine COX2 by enzyme immuno assay | 22516672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570309 | 10.1016/j.bmc.2011.04.027 | Rattus norvegicus | 5 |
| 21570309 | 10.1016/j.bmc.2011.04.027 | Prostaglandin G/H synthase 1 | 1 |
| 21570309 | 10.1016/j.bmc.2011.04.027 | Prostaglandin G/H synthase 2 | 1 |
| 21570309 | 10.1016/j.bmc.2011.04.027 | Unchecked | 1 |
| 22516672 | 10.1016/j.bmc.2012.03.044 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine