Compound Detail
CHEMBL5761052
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COc1cccc(OCC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
Basic Information
| ChEMBL ID | CHEMBL5761052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGSXKSFLSBZWFC-KDSXSNECSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
4.34
ALogP
5
HBA
3
HBD
111.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.26
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 55.0 | nM | 7.26 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 550.0 | nM | 6.26 | [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... | - |
Data from ChEMBL 36 via Core Engine