Compound Detail
CHEMBL4452807
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CCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4452807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJBKIJSFUIRJKW-PDOMDSBESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.89
ALogP
8
HBA
3
HBD
134.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.68
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measure... | 27309907 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 2100.0 | nM | 5.68 | 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 | 3 |
| 27309907 | 10.1021/acs.jmedchem.6b00373 | Sphingosine 1-phosphate receptor 3 | 2 |
Data from ChEMBL 36 via Core Engine