Compound Detail
CHEMBL4205878
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Basic Information
| ChEMBL ID | CHEMBL4205878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQORTZUCYVJUBR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301965 |
| Active Moiety | CHEMBL4301965 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
5.07
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.62
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.8 | 7.8 | 15.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 15.85 | nM | 7.8 | Agonist activity at human S1P5 receptor expressed in CHO cells assessed as incre... | 29254642 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 1995.26 | nM | 5.7 | Agonist activity at human S1P3 receptor expressed in CHO cells assessed as incre... | 29254642 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1995.26 | nM | 5.7 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as incre... | 29254642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 3 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 1 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Sphingosine 1-phosphate receptor 5 | 1 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine