Compound Detail
CHEMBL3939314
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O=C(O)[C@H]1CCCN(Cc2ccc3c(c2)CCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL3939314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FENABNHNEBILIF-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
6.08
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.31
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.33 | 5.33 | 4660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 22.0 | nM | 7.66 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 49.0 | nM | 7.31 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 4660.0 | nM | 5.33 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
Data from ChEMBL 36 via Core Engine