Compound Detail
CHEMBL82896
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CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL82896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDVZOVQVLGNECE-PBKCRPDDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.12
ALogP
4
HBA
2
HBD
96.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.11 | 6.11 | 780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | IC50 | = | 240.0 | nM | 6.62 | Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 780.0 | nM | 6.11 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 780.0 | nM | 6.11 | Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PG... | 12773048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357516 | 10.1021/jm970343g | Prostaglandin D2 receptor | 2 |
| 12773048 | 10.1021/jm0205189 | 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