Compound Detail
CHEMBL1917592
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Basic Information
| ChEMBL ID | CHEMBL1917592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLVRGQWJTKWGBU-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
3.53
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Ki 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL2291 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.1 | 7.7633 | 8.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6143.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6143.0 | ng.hr.mL-1 | Mus musculus |
| CL | 6.667 | mL.min-1.kg-1 | Mus musculus |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 63.0 | % | Mus musculus |
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.004 | - | Rattus norvegicus |
| Fu | 0.007 | - | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 0.37 | nM | 9.43 | Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid... | 21916510 |
| Prostaglandin D2 receptor 2 | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells... | 21916510 |
| Prostaglandin D2 receptor 2 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed ... | 21916510 |
| Prostaglandin D2 receptor 2 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2... | 21916510 |
| Prostaglandin D2 receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at human CRTH2 expressed in human CHO cells by cellular diel... | 21916510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21916510 | 10.1021/jm200866y | Mus musculus | 12 |
| 21916510 | 10.1021/jm200866y | Prostaglandin D2 receptor 2 | 5 |
| 21916510 | 10.1021/jm200866y | Plasma | 3 |
| 21916510 | 10.1021/jm200866y | Liver microsomes | 2 |
| 21916510 | 10.1021/jm200866y | No relevant target | 2 |
| 21916510 | 10.1021/jm200866y | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine