Compound Detail
CHEMBL3933952
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COCCS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3933952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCEAKDWEXPIAPE-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.62
ALogP
8
HBA
1
HBD
127.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.05 | 10.05 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.09 | nM | 10.05 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 49.98 | nM | 7.3 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
Data from ChEMBL 36 via Core Engine