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Compound Detail

CHEMBL5756629

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COc1ccccc1CCC1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5756629
Phase Preclinical
Structure Type MOL
InChI Key CDZQINDPHHFTHS-OYHZEJGOSA-N
3
Targets
8
Activities
2
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34NO5P
MW 459.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.75

Activity Summary

EC50 5 meas. best 9.22
IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 9.22 9.22 0.6 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 9.22 8.635 0.6 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.22 8.635 0.6 2
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 7.16 7.16 69.4 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.16 7.16 69.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine-1-phosphate lyase 1 EC50 = 0.6 nM 9.22 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 0.6 nM 9.22 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 EC50 = 0.6 nM 9.22 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... -
Sphingosine-1-phosphate lyase 1 EC50 = 8.9 nM 8.05 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 8.9 nM 8.05 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine-1-phosphate lyase 1 IC50 = 69.4 nM 7.16 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 69.4 nM 7.16 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 IC50 = 69.4 nM 7.16 Biological Assay: In vitro characterization of biological activity of the exampl... -

Data from ChEMBL 36 via Core Engine