Compound Detail
CHEMBL4205225
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4205225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMSVVQUUXWURCD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302166 |
| Active Moiety | CHEMBL4302166 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
4.93
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 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 1 CHEMBL4333 | EC50 | 6.5 | 6.5 | 316.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.1 | uL/min | Homo sapiens |
| T1/2 | 3.8 | hr | Homo sapiens |
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 1 | EC50 | = | 316.23 | nM | 6.5 | 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 | ADMET | 2 |
| 29254642 | 10.1016/j.bmcl.2017.12.018 | No relevant target | 1 |
| 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