Compound Detail
CHEMBL3914174
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Basic Information
| ChEMBL ID | CHEMBL3914174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QORSZDIBAVDQHE-QAQDUYKDSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
5.66
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.57
IC50 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | EC50 | 8.57 | 8.15 | 2.7 | 2 |
| Platelet CHEMBL4296519 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 5.5 | 5.5 | 3190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | EC50 | = | 2.7 | nM | 8.57 | Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 ... | - |
| Platelet | IC50 | = | 10.5 | nM | 7.98 | Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre... | - |
| Prostacyclin receptor | EC50 | = | 18.5 | nM | 7.73 | Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... | 28072531 |
| Prostaglandin D2 receptor | EC50 | = | 1140.0 | nM | 5.94 | Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells ass... | 28072531 |
| Prostacyclin receptor | EC50 | = | 3190.0 | nM | 5.5 | Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assess... | 28072531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Prostacyclin receptor | 6 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Prostaglandin D2 receptor | 2 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | ADMET | 2 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine