Compound Detail
CHEMBL4855875
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Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL4855875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAGSJYMRVRIQHG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
609.0
MW (Da)
5.55
ALogP
8
HBA
1
HBD
103.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 8.92 | 8.55 | 1.2 | 2 |
| Proteinase-activated receptor 4 CHEMBL4879420 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.51 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.73 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 12.8 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 7.4 | hr | Homo sapiens |
| T1/2 | 5.383 | hr | Rattus norvegicus |
| T1/2 | 7.133 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at human PAR4 expressed in Ga15-HEK293 cells assessed as red... | 34391031 |
| Proteinase-activated receptor 4 | IC50 | = | 6.59 | nM | 8.18 | Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition... | 34391031 |
| Proteinase-activated receptor 4 | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibi... | 34391031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391031 | 10.1016/j.ejmech.2021.113764 | ADMET | 6 |
| 34391031 | 10.1016/j.ejmech.2021.113764 | Platelet | 5 |
| 34391031 | 10.1016/j.ejmech.2021.113764 | Proteinase-activated receptor 4 | 3 |
| 34391031 | 10.1016/j.ejmech.2021.113764 | HEK-293T | 3 |
| 34391031 | 10.1016/j.ejmech.2021.113764 | Proteinase-activated receptor 1 | 1 |
| 34391031 | 10.1016/j.ejmech.2021.113764 | Proteinase-activated receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine