Compound Detail
CHEMBL1778524
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CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
Basic Information
| ChEMBL ID | CHEMBL1778524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYRBBRRASAPCLC-LJQANCHMSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
4.30
ALogP
3
HBA
1
HBD
62.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 93.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Vd | 2.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PGD2-induced eosinophil shape change in human whole blood | 21515053 |
| Prostaglandin D2 receptor 2 | Ki | = | 1.8 | nM | 8.74 | Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radio... | 21515053 |
| Prostaglandin D2 receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells asses... | 21515053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Unchecked | 6 |
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Rattus norvegicus | 4 |
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Prostaglandin D2 receptor 2 | 2 |
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Cytochrome P450 3A4 | 1 |
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Cytochrome P450 2C9 | 1 |
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Blood | 1 |
Data from ChEMBL 36 via Core Engine