Compound Detail
CHEMBL5593488
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COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
Basic Information
| ChEMBL ID | CHEMBL5593488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGYYQMJPGDIKMA-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.01
ALogP
10
HBA
1
HBD
121.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Platelet CHEMBL4296519 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7.4 | uM.hr | Rattus norvegicus |
| Cmax | 800.0 | nM | Rattus norvegicus |
| T1/2 | 0.75 | hr | Macaca fascicularis |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.417 | hr | Rattus norvegicus |
| T1/2 | 9.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 4 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at full length human PAR4 expressed in HEK293 cells measured... | 38385264 |
| Platelet | IC50 | = | 2.1 | nM | 8.68 | Inhibition of alpha-thrombin induced human Platelet rich plasma aggregation incu... | 38385264 |
| Unchecked | IC50 | = | 3.6 | nM | 8.44 | Inhibition of whole blood platelet aggregation in cynomolgus monkey measured aft... | 38385264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38385264 | 10.1021/acs.jmedchem.3c01986 | ADMET | 9 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cynomolgus monkey | 5 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Unchecked | 4 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Proteinase-activated receptor 4 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Proteinase-activated receptor 1 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Platelet | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 2B6 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 2C8 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 2C9 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 2C19 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 2D6 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Cytochrome P450 3A4 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | No relevant target | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 38385264 | 10.1021/acs.jmedchem.3c01986 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine