Compound Detail
CHEMBL1096724
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N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1
Basic Information
| ChEMBL ID | CHEMBL1096724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTFRSVRWDKFVGA-QORCZRPOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
436.0
MW (Da)
6.06
ALogP
4
HBA
1
HBD
53.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.54 | 4.54 | 28650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins... | 20387815 |
| Prostaglandin G/H synthase 1 | IC50 | = | 28650.0 | nM | 4.54 | 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 | NON-PROTEIN TARGET | 6 |
| 20387815 | 10.1021/jm1001327 | Prostaglandin G/H synthase 2 | 6 |
| 20387815 | 10.1021/jm1001327 | Prostaglandin G/H synthase 1 | 4 |
| 20387815 | 10.1021/jm1001327 | SR | 3 |
| 20387815 | 10.1021/jm1001327 | NCI-H226 | 3 |
| 20387815 | 10.1021/jm1001327 | NCI-H322M | 3 |
| 20387815 | 10.1021/jm1001327 | OVCAR-5 | 3 |
| 20387815 | 10.1021/jm1001327 | HOP-62 | 3 |
| 20387815 | 10.1021/jm1001327 | HCT-116 | 3 |
| 20387815 | 10.1021/jm1001327 | TK-10 | 3 |
| 20387815 | 10.1021/jm1001327 | IGROV-1 | 3 |
| 20387815 | 10.1021/jm1001327 | SK-MEL-28 | 3 |
| 20387815 | 10.1021/jm1001327 | SF-295 | 3 |
| 20387815 | 10.1021/jm1001327 | PC-3 | 3 |
| 20387815 | 10.1021/jm1001327 | HCC 2998 | 3 |
| 20387815 | 10.1021/jm1001327 | MDA-MB-231 | 3 |
| 20387815 | 10.1021/jm1001327 | OVCAR-8 | 3 |
| 20387815 | 10.1021/jm1001327 | SF-539 | 3 |
| 20387815 | 10.1021/jm1001327 | A549 | 3 |
| 20387815 | 10.1021/jm1001327 | 786-0 | 3 |
Data from ChEMBL 36 via Core Engine