Compound Detail
CHEMBL4292022
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 | CHEMBL4292022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNQDSLDQTBEEOC-MONBMGCGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
4.03
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 125.89 | nM | 6.9 | Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by b... | 30143424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30143424 | 10.1016/j.bmcl.2018.07.044 | No relevant target | 2 |
| 30143424 | 10.1016/j.bmcl.2018.07.044 | Sphingosine 1-phosphate receptor 1 | 1 |
| 30143424 | 10.1016/j.bmcl.2018.07.044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine