Compound Detail
CHEMBL3717937
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COc1cc(OCc2nc(N3CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3717937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZDAEAYKWSPUJX-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
5.11
ALogP
12
HBA
0
HBD
96.4
PSA (Ų)
0.27
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.52
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | EC50 | 9.52 | 9.52 | 0.3 | 3 |
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Plasma CHEMBL613424 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1362.17 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 0.2 | hr | Homo sapiens |
| T1/2 | 0.4333 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | EC50 | = | 0.3 | nM | 9.52 | Antagonist activity against human PAR4 expressed in HEK293 cells assessed as red... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.3 | nM | 9.52 | FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. ... | - |
| Proteinase-activated receptor 4 | EC50 | = | 0.3 | nM | 9.52 | PAR4 FLIPR assay: The activity of the PAR4 antagonists of the present invention ... | - |
| Proteinase-activated receptor 4 | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed... | 35729784 |
| Plasma | IC50 | = | 12.0 | nM | 7.92 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ga... | 35729784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35729784 | 10.1021/acs.jmedchem.2c00359 | ADMET | 5 |
| 35729784 | 10.1021/acs.jmedchem.2c00359 | Proteinase-activated receptor 4 | 1 |
| 35729784 | 10.1021/acs.jmedchem.2c00359 | Plasma | 1 |
| 35729784 | 10.1021/acs.jmedchem.2c00359 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine