Compound Detail
CHEMBL3398229
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1F
Basic Information
| ChEMBL ID | CHEMBL3398229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRHFFSGZGPTTFC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.99
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incu... | 25666818 |
| Prostacyclin receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incuba... | 25666818 |
| Prostaglandin D2 receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at human recombinant DP1 receptor expressed in melanophores ass... | 25666818 |
| Prostacyclin receptor | IC50 | = | 64.0 | nM | 7.19 | Agonist activity at human IP receptor in human platelets assessed as inhibition ... | 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