Compound Detail
CHEMBL5869099
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COc1cccc(CCC2CCc3cc([C@H]4CC[C@@](N)(COP(=O)(O)O)C4)ccc3C2)c1
Basic Information
| ChEMBL ID | CHEMBL5869099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPWNVYPWPMIBGP-DTFKUICFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.51
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL1914262 | EC50 | 7.41 | 7.41 | 38.6 | 1 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | EC50 | 7.41 | 7.41 | 38.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine-1-phosphate lyase 1 | EC50 | = | 38.6 | nM | 7.41 | Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 38.6 | nM | 7.41 | Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... | - |
Data from ChEMBL 36 via Core Engine