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Compound Detail

CHEMBL5973530

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COc1cccc(CCC2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5973530
Phase Preclinical
Structure Type MOL
InChI Key OPWNVYPWPMIBGP-MAYCQTMOSA-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 0.73

Activity Summary

EC50 4 meas. best 7.72
IC50 4 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 IC50 8.28 8.28 5.2 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 8.28 8.28 5.2 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.28 8.28 5.2 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 7.72 7.72 19.2 1
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 7.72 7.72 19.2 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 7.72 7.565 19.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine-1-phosphate lyase 1 IC50 = 5.2 nM 8.28 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 5.2 nM 8.28 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 IC50 = 5.2 nM 8.28 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 IC50 = 5.2 nM 8.28 Biological Assay: In vitro characterization of biological activity of the exampl... -
Sphingosine-1-phosphate lyase 1 EC50 = 19.2 nM 7.72 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine 1-phosphate receptor 1 EC50 = 19.2 nM 7.72 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -
Sphingosine 1-phosphate receptor 1 EC50 = 19.2 nM 7.72 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... -
Sphingosine 1-phosphate receptor 1 EC50 = 38.6 nM 7.41 Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μ... -

Data from ChEMBL 36 via Core Engine