Compound Detail
CHEMBL4204779
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Basic Information
| ChEMBL ID | CHEMBL4204779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AINKUDXPZLJLDL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302677 |
| Active Moiety | CHEMBL4302677 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
4.12
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 6.9 | 6.9 | 125.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.1 | uL/min | Homo sapiens |
| T1/2 | 2.55 | 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 | = | 125.89 | nM | 6.9 | Agonist activity at human S1P5 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 |
Data from ChEMBL 36 via Core Engine