Compound Detail
CHEMBL4458575
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O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4458575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBQLZPRLWZZECJ-OXQOHEQNSA-N |
7
Targets
8
Activities
2
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
5.30
ALogP
8
HBA
2
HBD
125.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.3
IC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 9.28 | 9.28 | 0.5 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.92 | 8.61 | 1.2 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 170890.65 | ng.hr.mL-1 | Mus musculus |
| AUC | 35805.66 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14105.26 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 4231.58 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 100.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1000.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 500.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 1300.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 44000.0 | nM | Mus musculus |
| Cmax | 4700.0 | nM | Rattus norvegicus |
| Cmax | 1500.0 | nM | Macaca fascicularis |
| Cmax | 489000.0 | nM | Canis lupus familiaris |
| F | 62.0 | % | Mus musculus |
| F | 87.0 | % | Rattus norvegicus |
| F | 90.0 | % | Macaca fascicularis |
| F | 90.0 | % | Canis lupus familiaris |
| T1/2 | 23.0 | hr | Mus musculus |
| T1/2 | 28.0 | hr | Rattus norvegicus |
| T1/2 | 27.0 | hr | Macaca fascicularis |
| T1/2 | 24.0 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 3.7 | hr | Rattus norvegicus |
| Tmax | 10.0 | hr | Macaca fascicularis |
| Tmax | 4.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine