Compound Detail
CHEMBL4474984
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O=C(O)C[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4474984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBQLZPRLWZZECJ-QRIPLOBPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
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 2 meas. best 8.38
IC50 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.11 | nM | 9.96 | Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measure... | 27309907 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 4.2 | nM | 8.38 | Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured... | 27309907 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 3500.0 | nM | 5.46 | Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing ... | 27309907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 1 | 2 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 3 | 2 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Unchecked | 1 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine