Compound Detail
CHEMBL1094097
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CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
Basic Information
| ChEMBL ID | CHEMBL1094097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTSZZUOIGQJNC-CQJMVLFOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
5.94
ALogP
3
HBA
1
HBD
29.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 8.76 | 8.76 | 1.7 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.86 | 4.86 | 13880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1.72 | nM | 8.76 | Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins... | 20387815 |
| Prostaglandin G/H synthase 1 | IC50 | = | 13880.0 | nM | 4.86 | Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins... | 20387815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20387815 | 10.1021/jm1001327 | Prostaglandin G/H synthase 2 | 6 |
| 20387815 | 10.1021/jm1001327 | Prostaglandin G/H synthase 1 | 4 |
| 20387815 | 10.1021/jm1001327 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine