Compound Detail
CHEMBL4639680
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C[C@H]1OC(=O)[C@]2(NCC#N)C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4639680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJJKXZHMPFIGDL-YKRQIDPYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.14
ALogP
5
HBA
1
HBD
75.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5140.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 5026.44 | nM | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 8.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 760.0 | nM | 6.12 | 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