Compound Detail
CHEMBL3716763
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COc1cc(OCc2coc(N3CC4CCC(C3)O4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3716763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBDFMVFWPWXXPE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
4.16
ALogP
12
HBA
0
HBD
109.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | EC50 | 9.43 | 9.43 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | EC50 | = | 0.37 | nM | 9.43 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.37 | nM | 9.43 | FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.37 | nM | 9.43 | PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... | - |
Data from ChEMBL 36 via Core Engine