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Compound Detail

CHEMBL5974391

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CCOCCCC1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5974391
Phase Preclinical
Structure Type MOL
InChI Key VHKORLDZIRFKDI-KCECWRNFSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.68
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34NO5P
MW 411.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.86

Activity Summary

EC50 4 meas. best 8.92
IC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.92 8.115 1.2 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 7.31 7.31 49.0 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 7.31 7.31 49.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 IC50 6.92 6.92 119.0 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 6.92 6.92 119.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 6.92 6.92 119.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.2 nM 8.92 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine-1-phosphate lyase 1 EC50 = 49.0 nM 7.31 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 49.0 nM 7.31 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 EC50 = 49.0 nM 7.31 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... -
Sphingosine-1-phosphate lyase 1 IC50 = 119.0 nM 6.92 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 119.0 nM 6.92 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 IC50 = 119.0 nM 6.92 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 119.0 nM 6.92 Biological Assay: In vitro characterization of biological activity of the exampl... -

Data from ChEMBL 36 via Core Engine