Compound Detail
CHEMBL79413
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CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL79413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIWWWWRKAQVMDU-YKEBRPLOSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
4.67
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.44 | 5.86 | 360.0 | 4 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 360.0 | nM | 6.44 | Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 360.0 | nM | 6.44 | Concentration required to inhibit the PGD-2 evoked cAMP formation in human plate... | 12773048 |
| Thromboxane A2 receptor | IC50 | = | 810.0 | nM | 6.09 | Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 5200.0 | nM | 5.28 | 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 |
| 12773048 | 10.1021/jm0205189 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine