Compound Detail
CHEMBL1933916
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CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1933916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSNHKJDEBPJYLW-MRXNPFEDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
5.61
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.85 | 7.215 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 14.0 | nM | 7.85 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by sci... | 22119474 |
| Prostaglandin D2 receptor 2 | IC50 | = | 260.0 | nM | 6.58 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by sci... | 22119474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22119474 | 10.1016/j.bmcl.2011.10.123 | Prostaglandin D2 receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine