Compound Detail
CHEMBL309835
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O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
Basic Information
| ChEMBL ID | CHEMBL309835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABGGBXIEVBJCCD-DUMHOLGYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.48
ALogP
4
HBA
2
HBD
96.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.16 | 7.025 | 70.0 | 4 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 70.0 | nM | 7.16 | Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 70.0 | nM | 7.16 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 130.0 | nM | 6.89 | In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep... | 12773047 |
| Prostacyclin receptor | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) as... | 9357516 |
| Thromboxane A2 receptor | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX... | 9357516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357516 | 10.1021/jm970343g | Prostaglandin D2 receptor | 2 |
| 9357516 | 10.1021/jm970343g | Cavia porcellus | 2 |
| 12773047 | 10.1021/jm020517g | Prostaglandin D2 receptor | 2 |
| 12773047 | 10.1021/jm020517g | Cavia porcellus | 2 |
| 9357516 | 10.1021/jm970343g | Thromboxane A2 receptor | 1 |
| 9357516 | 10.1021/jm970343g | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine