Compound Detail
CHEMBL3718990
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COc1cc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc(-c2cnc(OC)nc2)c1
Basic Information
| ChEMBL ID | CHEMBL3718990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFBVWXYOLVFQGN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
5.27
ALogP
12
HBA
0
HBD
115.3
PSA (Ų)
0.24
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 9.3 | 9.0133 | 0.5 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | IC50 | = | 0.5 | nM | 9.3 | FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... | - |
| Proteinase-activated receptor 4 | IC50 | = | 3.61 | nM | 8.44 | Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... | - |
| Unchecked | IC50 | = | 3.61 | nM | 8.44 | FLIPR Assay: The activity of the PAR4 antagonists of the present invention were ... | - |
Data from ChEMBL 36 via Core Engine