Compound Detail
CHEMBL3893346
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Basic Information
| ChEMBL ID | CHEMBL3893346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXNOKAGQNHMCNO-WGSAOQKQSA-N |
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.57
IC50 2 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | EC50 | 8.57 | 8.525 | 2.7 | 2 |
| Platelet CHEMBL4296519 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | EC50 | 6.78 | 6.78 | 165.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.4 | ug.hr/kg | Rattus norvegicus |
| CL | 56.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2222.22 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| Tmax | 0.3 | 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 ... | - |
| Prostacyclin receptor | EC50 | = | 3.3 | nM | 8.48 | Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... | 28072531 |
| Platelet | IC50 | = | 10.5 | nM | 7.98 | Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre... | - |
| Prostacyclin receptor | IC50 | = | 22.0 | nM | 7.66 | Agonist activity at IP receptor in human primary platelets assessed as inhibitio... | 28072531 |
| Prostacyclin receptor | EC50 | = | 165.0 | nM | 6.78 | Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assess... | 28072531 |
| Prostaglandin D2 receptor | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells ass... | 28072531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Rattus norvegicus | 7 |
| 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