Compound Detail
CHEMBL3718490
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COc1cc(OCc2csc(C3(O)CCC(C(=O)N4CCCC4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3718490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANZBHVBEWKJFW-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
5.26
ALogP
12
HBA
1
HBD
124.5
PSA (Ų)
0.25
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.08
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | EC50 | 9.08 | 8.705 | 0.8 | 4 |
| Prothrombin CHEMBL204 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | EC50 | = | 0.84 | nM | 9.08 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.84 | nM | 9.08 | FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.84 | nM | 9.08 | PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... | - |
| Proteinase-activated receptor 4 | EC50 | = | 26.0 | nM | 7.58 | PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated... | - |
| Proteinase-activated receptor 4 | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity against PAR4 in human platelet rich plasma assessed as inhib... | - |
| Prothrombin | IC50 | = | 26.0 | nM | 7.58 | Platelet Aggregation (PRP) Assay : The ability of the compounds of the current i... | - |
Data from ChEMBL 36 via Core Engine