Compound Detail
CHEMBL1999116
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Basic Information
| ChEMBL ID | CHEMBL1999116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBSYYNWVLYLNAE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
332.5
MW (Da)
4.98
ALogP
3
HBA
0
HBD
46.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.86 | 5.86 | 1375.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 5.19 | 5.19 | 6420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 1375.0 | nM | 5.86 | Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fl... | 24135724 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 6420.0 | nM | 5.19 | Agonist activity at S1P1 receptor (unknown origin) | 24135724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24135724 | 10.1016/j.bmcl.2013.09.075 | Sphingosine 1-phosphate receptor 1 | 1 |
| 24135724 | 10.1016/j.bmcl.2013.09.075 | Sphingosine 1-phosphate receptor 3 | 1 |
| 24135724 | 10.1016/j.bmcl.2013.09.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine