Compound Detail
CHEMBL1094491
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Basic Information
| ChEMBL ID | CHEMBL1094491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHEVEBXHVNJAJJ-IRPUWQMBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
3.68
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.32 | 6.32 | 479.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 125.0 | nM | 6.9 | Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GT... | 20446681 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 479.0 | nM | 6.32 | Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GT... | 20446681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20446681 | 10.1021/jm100181s | Sphingosine 1-phosphate receptor 3 | 1 |
| 20446681 | 10.1021/jm100181s | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine