Compound Detail
CHEMBL561539
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL561539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFUKQIBDQAEIQC-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
364.8
MW (Da)
2.86
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.97
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 6.99 | 6.99 | 103.0 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 6.97 | 6.73 | 108.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 27.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 103.0 | nM | 6.99 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells | 19592244 |
| Prostaglandin D2 receptor 2 | Ki | = | 103.0 | nM | 6.99 | Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO... | 24021582 |
| Prostaglandin D2 receptor 2 | IC50 | = | 108.0 | nM | 6.97 | Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell... | 19592244 |
| Prostaglandin D2 receptor 2 | IC50 | = | 108.0 | nM | 6.97 | Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as i... | 24021582 |
| Prostaglandin D2 receptor 2 | IC50 | = | 565.0 | nM | 6.25 | Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as i... | 24021582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24021582 | 10.1016/j.bmc.2013.08.025 | Prostaglandin D2 receptor 2 | 4 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin D2 receptor 2 | 2 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Caco-2 | 2 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Liver microsomes | 2 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin D2 receptor | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Thromboxane A2 receptor | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin G/H synthase 1 | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin G/H synthase 2 | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | No relevant target | 1 |
| 24021582 | 10.1016/j.bmc.2013.08.025 | Prostaglandin G/H synthase 1 | 1 |
| 24021582 | 10.1016/j.bmc.2013.08.025 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine