Compound Detail
CHEMBL3752339
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
CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)N[C@H]4C[C@@H](C(=O)O)C4)cc3)no2)cc1
Basic Information
| ChEMBL ID | CHEMBL3752339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRZJZOSWCNBQFS-HVETUWLQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
5.12
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubat... | 26687487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26687487 | 10.1016/j.bmcl.2015.11.090 | Sphingosine 1-phosphate receptor 3 | 1 |
| 26687487 | 10.1016/j.bmcl.2015.11.090 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine