Compound Detail
CHEMBL4476492
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O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4476492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHBSXEKWVZPAAS-DNVCBOLYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
4.69
ALogP
9
HBA
2
HBD
138.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured... | 27309907 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 14000.0 | nM | 4.85 | 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine