Compound Detail
CHEMBL3751872
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Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL3751872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCCOWPIOFUJSTA-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
4.38
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.8 | nM | 9.1 | 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 1 | 1 |
| 26687487 | 10.1016/j.bmcl.2015.11.090 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine