Compound Detail
CHEMBL4639789
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4639789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXMLXPXQJHCZGV-VERGWIBFSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.00
ALogP
5
HBA
1
HBD
75.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6390.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1262.05 | nM | Rattus norvegicus |
| F | 98.0 | % | Rattus norvegicus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition... | 32122739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32122739 | 10.1016/j.bmcl.2020.127046 | ADMET | 5 |
| 32122739 | 10.1016/j.bmcl.2020.127046 | Proteinase-activated receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine