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Compound Detail

CHEMBL6020728

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CCCC/C=C/C1=Cc2ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6020728
Phase Preclinical
Structure Type MOL
InChI Key KWRRNBCZIGUXKL-XPBWLIJGSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.84
ALogP
3
HBA
3
HBD
92.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32NO4P
MW 405.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.48

Activity Summary

EC50 8 meas. best 7.26
IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 EC50 7.26 6.26 55.0 4
Sphingosine-1-phosphate lyase 1
CHEMBL3286061
 IC50 7.26 7.26 55.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 7.26 6.76 55.0 4
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 55.0 nM 7.26 hS1P1ERK Phosphorylation Assay: hS1P1/CHO cells were plated into BD Amine 384-we... -
Sphingosine 1-phosphate receptor 1 EC50 = 55.0 nM 7.26 hS1P1ERK Phosphorylation Assay: hS1P1/CHO cells were plated into BD Amine 384-we... -
Sphingosine-1-phosphate lyase 1 EC50 = 55.0 nM 7.26 hS1P1 ERK Phosphorylation (S1P1 pERK): hS1P1/CHO cells were plated into BD Amine... -
Sphingosine-1-phosphate lyase 1 EC50 = 55.0 nM 7.26 hS1P1 ERK Phosphorylation (S1P1 pERK): hS1P1/CHO cells were plated into BD Amine... -
Sphingosine 1-phosphate receptor 1 IC50 = 55.0 nM 7.26 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... -
Sphingosine-1-phosphate lyase 1 IC50 = 55.0 nM 7.26 S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... -
Sphingosine 1-phosphate receptor 1 EC50 = 550.0 nM 6.26 [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... -
Sphingosine 1-phosphate receptor 1 EC50 = 550.0 nM 6.26 [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... -
Sphingosine-1-phosphate lyase 1 EC50 = 5500.0 nM 5.26 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -
Sphingosine-1-phosphate lyase 1 EC50 = 5500.0 nM 5.26 Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... -

Data from ChEMBL 36 via Core Engine