Compound Detail
CHEMBL559044
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Basic Information
| ChEMBL ID | CHEMBL559044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRMUPVMLIVXXAW-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
2.22
ALogP
6
HBA
1
HBD
113.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Ki 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.1 | 7.32 | 8.0 | 4 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.44 | 7.435 | 36.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.21 | hr | Rattus norvegicus |
| T1/2 | 0.9167 | hr | Rattus norvegicus |
| Vd | 4.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell... | 19592244 |
| Prostaglandin D2 receptor 2 | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells | 19592244 |
| Prostaglandin D2 receptor 2 | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes in... | - |
| Prostaglandin D2 receptor 2 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity against CRTh2 receptor in human whole blood assessed as eosi... | 19592244 |
| Prostaglandin D2 receptor 2 | IC50 | = | 101.0 | nM | 7.0 | Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed... | 19592244 |
| Prostaglandin D2 receptor 2 | IC50 | = | 168.0 | nM | 6.78 | Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin D2 receptor 2 | 5 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Rattus norvegicus | 4 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Caco-2 | 2 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine