Compound Detail
CHEMBL3716559
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COc1cc(OCc2cccc(-c3ccc(C(=O)OC(C)(C)C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3716559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLWUPXBJIJIQJF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
6.82
ALogP
11
HBA
0
HBD
110.2
PSA (Ų)
0.18
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 8.38 | 7.95 | 4.2 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 81.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 4.18 | nM | 8.38 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | IC50 | = | 4.18 | nM | 8.38 | FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... | - |
| Proteinase-activated receptor 4 | IC50 | = | 81.35 | nM | 7.09 | Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... | - |
| Unchecked | IC50 | = | 81.3 | nM | 7.09 | FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... | - |
Data from ChEMBL 36 via Core Engine