Compound Detail
CHEMBL1941129
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COc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1941129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNXLQFQNRWWWLC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
6.46
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Chemoattractant receptor-homologous molecule expressed on Th2 cells CHEMBL1075058 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 270.0 | ng.hr.mL-1 | Cavia porcellus |
| CL | 766.0 | mL.min-1.kg-1 | Cavia porcellus |
| Cmax | 74.4 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 5.5 | nM | 8.26 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells aft... | 22178554 |
| Chemoattractant receptor-homologous molecule expressed on Th2 cells | IC50 | = | 17.0 | nM | 7.77 | Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cell... | 22178554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22178554 | 10.1016/j.bmcl.2011.11.079 | Cavia porcellus | 2 |
| 22178554 | 10.1016/j.bmcl.2011.11.079 | Prostaglandin D2 receptor 2 | 1 |
| 22178554 | 10.1016/j.bmcl.2011.11.079 | Chemoattractant receptor-homologous molecule expressed on Th2 cells | 1 |
| 22178554 | 10.1016/j.bmcl.2011.11.079 | Liver | 1 |
Data from ChEMBL 36 via Core Engine