Compound Detail
CHEMBL4633888
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Cc1ccnc(N[C@@H]2CC[C@@H]3[C@@H](C2)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]3/C=C/c2ccc(-c3cccc(F)c3)cn2)n1
Basic Information
| ChEMBL ID | CHEMBL4633888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJEODFGMMYWBOW-IBYBVDHSSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.09
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.42
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 860.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 214.58 | nM | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 6.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 610.0 | nM | 6.21 | 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