Compound Detail
CHEMBL3717026
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COc1cc(OCc2cccc(-c3ccc(C(C)O)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3717026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOIBOXXSLWLQIA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.92
ALogP
10
HBA
1
HBD
104.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 1.11 | nM | 8.96 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | IC50 | = | 1.11 | nM | 8.96 | FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... | - |
Data from ChEMBL 36 via Core Engine