Compound Detail
CHEMBL213191
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Basic Information
| ChEMBL ID | CHEMBL213191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBALRIQIAKQGQV-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.48
ALogP
5
HBA
2
HBD
96.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 961.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 932.37 | nM | Rattus norvegicus |
| F | 19.2 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 13.0 | nM | 7.89 | Inhibition of ADP-induced platelet aggregation in human platelet rich plasma | 16824754 |
| Rattus norvegicus | IC50 | = | 4580.0 | nM | 5.34 | Inhibition of ADP-induced platelet aggregation in rat platelet rich plasma | 16824754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16824754 | 10.1016/j.bmcl.2006.06.033 | Rattus norvegicus | 6 |
| 16824754 | 10.1016/j.bmcl.2006.06.033 | Homo sapiens | 1 |
| 16824754 | 10.1016/j.bmcl.2006.06.033 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine