Compound Detail
CHEMBL3398236
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O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
Basic Information
| ChEMBL ID | CHEMBL3398236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWDJCTOIHXQKCS-QGZVFWFLSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
5.26
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.22
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 7.32 | 7.085 | 48.0 | 2 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 76.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incu... | 25666818 |
| Prostaglandin D2 receptor | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at human recombinant DP1 receptor expressed in melanophores ass... | 25666818 |
| Prostacyclin receptor | IC50 | = | 62.0 | nM | 7.21 | Agonist activity at human IP receptor in human platelets assessed as inhibition ... | 25666818 |
| Prostaglandin D2 receptor | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human recombinant DP1 receptor by cAMP assay | 25666818 |
| Prostacyclin receptor | EC50 | = | 200.0 | nM | 6.7 | 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 | Rattus norvegicus | 4 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Prostaglandin D2 receptor | 2 |
Data from ChEMBL 36 via Core Engine