Compound Detail
CHEMBL3398228
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O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2
Basic Information
| ChEMBL ID | CHEMBL3398228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQMKTKJCIXXKCC-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
5.12
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.44
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 7.44 | 6.92 | 36.0 | 2 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | EC50 | = | 36.0 | nM | 7.44 | Agonist activity at human recombinant DP1 receptor expressed in melanophores ass... | 25666818 |
| Prostacyclin receptor | EC50 | = | 38.0 | nM | 7.42 | Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incu... | 25666818 |
| Prostacyclin receptor | IC50 | = | 87.0 | nM | 7.06 | Agonist activity at human IP receptor in human platelets assessed as inhibition ... | 25666818 |
| Prostacyclin receptor | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incuba... | 25666818 |
| Prostaglandin D2 receptor | EC50 | = | 400.0 | nM | 6.4 | Agonist activity at human recombinant DP1 receptor by cAMP assay | 25666818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Rattus norvegicus | 6 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Prostacyclin receptor | 5 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Prostaglandin D2 receptor | 2 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Liver microsome | 2 |
| 25666818 | 10.1016/j.bmcl.2015.01.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine