Compound Detail
CHEMBL3717618
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COc1cc(OCc2nc(N3CCOCC3)sc2C(C)(C)O)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3717618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGTIVZKGALSYFQ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
4.32
ALogP
13
HBA
1
HBD
116.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | EC50 | 9.57 | 9.57 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | EC50 | = | 0.27 | nM | 9.57 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.27 | nM | 9.57 | FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.27 | nM | 9.57 | PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... | - |
Data from ChEMBL 36 via Core Engine