Compound Detail
CHEMBL1951315
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CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1951315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMRRPAIETNTXMA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
6.46
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 4.5 | nM | 8.35 | Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... | 22264485 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 11000.0 | nM | 4.96 | Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma... | 22264485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264485 | 10.1016/j.bmcl.2011.12.019 | Sphingosine 1-phosphate receptor 1 | 1 |
| 22264485 | 10.1016/j.bmcl.2011.12.019 | Sphingosine 1-phosphate receptor 3 | 1 |
| 22264485 | 10.1016/j.bmcl.2011.12.019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine