Compound Detail
CHEMBL3753479
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Cc1nc(CC(C)C)cc(-c2nc(-c3ccc(O[C@@H]4CCC(=O)NC4)c(F)c3)no2)n1
Basic Information
| ChEMBL ID | CHEMBL3753479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMEODUAZQQLOFF-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.50
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 50.0 | nM | 7.3 | Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubat... | 26687487 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 360.0 | nM | 6.44 | Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubat... | 26687487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26687487 | 10.1016/j.bmcl.2015.11.090 | No relevant target | 2 |
| 26687487 | 10.1016/j.bmcl.2015.11.090 | Sphingosine 1-phosphate receptor 1 | 1 |
| 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 5 | 1 |
| 26687487 | 10.1016/j.bmcl.2015.11.090 | Unchecked | 1 |
| 26687487 | 10.1016/j.bmcl.2015.11.090 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine