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Compound Detail

CHEMBL5971641

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COCCCCCC1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5971641
Phase Preclinical
Structure Type MOL
InChI Key ZJPSQGKCYKMKSJ-UOKKUGRISA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.07
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36NO5P
MW 425.51
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.97

Activity Summary

IC50 5 meas. best 8.77
EC50 4 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 IC50 8.77 8.77 1.7 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 8.77 8.77 1.7 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.77 8.6867 1.7 3
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 8.24 8.24 5.7 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 8.24 8.24 5.7 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.24 7.955 5.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine-1-phosphate lyase 1 IC50 = 1.7 nM 8.77 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 1.7 nM 8.77 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 IC50 = 1.7 nM 8.77 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 1.7 nM 8.77 Biological Assay: In vitro characterization of biological activity of the exampl... -
Sphingosine 1-phosphate receptor 1 IC50 = 3.0 nM 8.52 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine-1-phosphate lyase 1 EC50 = 5.7 nM 8.24 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 5.7 nM 8.24 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 EC50 = 5.7 nM 8.24 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... -
Sphingosine 1-phosphate receptor 1 EC50 = 21.4 nM 7.67 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -

Data from ChEMBL 36 via Core Engine