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Compound Detail

CHEMBL5795098

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COc1cccc(OCC2CCc3cc([C@@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795098
Phase Preclinical
Structure Type MOL
InChI Key LXEVGUDWNJFVRH-DYAPCMDWSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.95
ALogP
5
HBA
3
HBD
111.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32NO6P
MW 461.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.58

Activity Summary

IC50 5 meas. best 7.31
EC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 IC50 7.31 7.31 48.7 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 7.31 7.31 48.7 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.31 7.1467 48.7 3
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.92 6.9 120.0 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 6.88 6.88 133.0 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 6.88 6.88 133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine-1-phosphate lyase 1 IC50 = 48.7 nM 7.31 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 48.7 nM 7.31 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 IC50 = 48.7 nM 7.31 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 48.7 nM 7.31 Biological Assay: In vitro characterization of biological activity of the exampl... -
Sphingosine 1-phosphate receptor 1 EC50 = 120.0 nM 6.92 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine-1-phosphate lyase 1 EC50 = 133.0 nM 6.88 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 133.0 nM 6.88 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 EC50 = 133.0 nM 6.88 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... -
Sphingosine 1-phosphate receptor 1 IC50 = 151.0 nM 6.82 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -

Data from ChEMBL 36 via Core Engine