Compound Detail
CHEMBL3937499
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Basic Information
| ChEMBL ID | CHEMBL3937499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYCHUEYJCMHHRE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.33
ALogP
6
HBA
2
HBD
108.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.62
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 24.0 | nM | 7.62 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 24.0 | nM | 7.62 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 11000.0 | nM | 4.96 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
Data from ChEMBL 36 via Core Engine