Compound Detail
CHEMBL309987
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COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL309987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUEAEINSYRDRPI-XCXJXHAISA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.49
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.62 | 7.41 | 24.0 | 4 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 24.0 | nM | 7.62 | In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 52.0 | nM | 7.28 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 68.0 | nM | 7.17 | Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl... | 9357516 |
| Prostacyclin receptor | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) as... | 9357516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357516 | 10.1021/jm970343g | Cavia porcellus | 5 |
| 12773047 | 10.1021/jm020517g | Cavia porcellus | 5 |
| 9357516 | 10.1021/jm970343g | Prostaglandin D2 receptor | 2 |
| 12773047 | 10.1021/jm020517g | Prostaglandin D2 receptor | 2 |
| 9357516 | 10.1021/jm970343g | Thromboxane A2 receptor | 1 |
| 9357516 | 10.1021/jm970343g | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine