Compound Detail
CHEMBL3398223
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COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL3398223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPTBVXFOIIBLHP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.85
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at human recombinant DP1 receptor expressed in melanophores ass... | 25666818 |
| Prostacyclin receptor | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incu... | 25666818 |
| Prostacyclin receptor | EC50 | = | 690.0 | nM | 6.16 | Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incuba... | 25666818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Prostacyclin receptor | 5 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Liver microsome | 2 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Prostaglandin D2 receptor | 1 |
Data from ChEMBL 36 via Core Engine