Compound Detail
CHEMBL3932668
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Basic Information
| ChEMBL ID | CHEMBL3932668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GREROBNURFJIIN-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
3.83
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 9.1 | 8.3867 | 0.8 | 3 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.15 | 8.125 | 7.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 97.0 | % | Rattus norvegicus |
| T1/2 | 9.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 0.8 | nM | 9.1 | Antagonist activity at DP2 receptor in human isolated eosinophils assessed as in... | 28523115 |
| Prostaglandin D2 receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at DP2 receptor in human whole assessed as inhibition of DK-... | 28523115 |
| Prostaglandin D2 receptor 2 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes... | 28523115 |
| Prostaglandin D2 receptor 2 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes in... | - |
| Prostaglandin D2 receptor 2 | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523115 | 10.1021/acsmedchemlett.7b00157 | Rattus norvegicus | 4 |
| 28523115 | 10.1021/acsmedchemlett.7b00157 | Prostaglandin D2 receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine