Compound Detail
CHEMBL3729018
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COc1cc(OCc2cccc(OCc3cccc(F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3729018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBXCLXVIKVHGLT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
6.66
ALogP
9
HBA
0
HBD
80.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 9.14 | 9.14 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 0.72 | nM | 9.14 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | IC50 | = | 0.72 | nM | 9.14 | FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the ac... | - |
Data from ChEMBL 36 via Core Engine