Compound Detail
CHEMBL208648
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O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCC(F)(F)CC5)cc4)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL208648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRYWDAJMWJBMNZ-OPAMFIHVSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
5.82
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 21.0 | nM | 7.68 | Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 110.0 | nM | 6.96 | Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 460.0 | nM | 6.34 | Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells | 16621543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Rattus norvegicus | 4 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | PBL | 2 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 5 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 4 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 3 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 2 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine