Compound Detail
CHEMBL398126
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Basic Information
| ChEMBL ID | CHEMBL398126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEPDINCGXLHLDF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
282.8
MW (Da)
4.24
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.83
Ki 3 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.23 | 7.23 | 59.0 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 6.83 | 6.72 | 148.0 | 2 |
| Eosinophil CHEMBL614636 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.73 | 5.73 | 1880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3274.48 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 109.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 205.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 7.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4700.0 | nM | Rattus norvegicus |
| F | 58.0 | % | Rattus norvegicus |
| T1/2 | 1.183 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 59.0 | nM | 7.23 | Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells | 17531480 |
| Prostaglandin D2 receptor 2 | Ki | = | 59.0 | nM | 7.23 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells | 19592244 |
| Prostaglandin D2 receptor 2 | IC50 | = | 148.0 | nM | 6.83 | Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed... | 19592244 |
| Eosinophil | IC50 | = | 248.0 | nM | 6.61 | Inhibition of 13,14-dihydro-15-ketoprostaglandin D2-stimulated human eosinophils... | 17531480 |
| Prostaglandin D2 receptor 2 | IC50 | = | 248.0 | nM | 6.61 | Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell... | 19592244 |
| Prostaglandin D2 receptor | Ki | = | 1880.0 | nM | 5.73 | Binding affinity at prostanoid DP receptor | 17531480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Rattus norvegicus | 6 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin D2 receptor 2 | 5 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Eosinophil | 2 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | ADMET | 2 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Caco-2 | 2 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Prostaglandin D2 receptor 2 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Prostaglandin D2 receptor | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Cytochrome P450 3A4 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Cytochrome P450 2D6 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Cytochrome P450 1A2 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Cytochrome P450 2C19 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Cytochrome P450 2C9 | 1 |
| 17531480 | 10.1016/j.bmcl.2007.05.019 | Plasma | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine