Compound Detail
CHEMBL363350
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O=C([O-])COc1cccc(C[C@@H]2CCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL363350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJILSLANRSNRPK-BQAIUKQQSA-M |
| Parent Compound | CHEMBL1207206 |
| Active Moiety | CHEMBL1207206 |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
6.51
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Ki 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.19 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 100.11 | nM | Rattus norvegicus |
| T1/2 | 17.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | Ki | = | 41.0 | nM | 7.39 | Inhibition of [3H]-Iloprost binding to human Prostanoid IP receptor | 15935659 |
| Homo sapiens | IC50 | = | 56.0 | nM | 7.25 | Inhibition of ADP-induced aggregation of human platelets | 15935659 |
| Rattus norvegicus | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of ADP-induced aggregation of rat platelets | 15935659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15935659 | 10.1016/j.bmcl.2005.04.076 | ADMET | 5 |
| 15935659 | 10.1016/j.bmcl.2005.04.076 | Rattus norvegicus | 2 |
| 15935659 | 10.1016/j.bmcl.2005.04.076 | Homo sapiens | 1 |
| 15935659 | 10.1016/j.bmcl.2005.04.076 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine