Compound Detail
CHEMBL3971646
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
COC(=O)CCS(=O)(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3971646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGQZYMFXZCISNW-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.53
ALogP
9
HBA
1
HBD
144.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.05 | nM | 10.3 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
Data from ChEMBL 36 via Core Engine