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Compound Detail

CHEMBL4752394

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COCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752394
Phase Preclinical
Structure Type MOL
InChI Key ZJPSQGKCYKMKSJ-VOQZNFBZSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
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

Molecule Type Unknown
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

EC50 6 meas. best 8.68
IC50 3 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 10.8 9.785 0.0 2
Unchecked
CHEMBL612545
 IC50 9.15 9.15 0.7 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.68 8.45 2.1 4
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 8.44 8.44 3.6 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.016 nM 10.8 Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell memb... 33492963
Unchecked IC50 = 0.7 nM 9.15 Antimigratory activity against human T cells assessed as inhibition of S1P-induc... 33492963
Sphingosine 1-phosphate receptor 1 IC50 = 1.7 nM 8.77 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... -
Sphingosine 1-phosphate receptor 1 EC50 = 2.1 nM 8.68 Agonist activity at recombinant human S1P1 expressed in CHO cell membranes asses... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 2.7 nM 8.57 Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as st... 33492963
Sphingosine 1-phosphate receptor 5 EC50 = 3.6 nM 8.44 Agonist activity at recombinant human S1P5 expressed in CHO cell membranes asses... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 4.9 nM 8.31 Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO... 33492963
Sphingosine 1-phosphate receptor 4 EC50 = 5.6 nM 8.25 Agonist activity at recombinant human S1P4 expressed in CHO cell membranes asses... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 5.7 nM 8.24 [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... -

Literature References

PubMed DOI Target Context # Activities
33492963 10.1021/acs.jmedchem.0c01109 Sphingosine 1-phosphate receptor 1 8
33492963 10.1021/acs.jmedchem.0c01109 Sphingosine 1-phosphate receptor 3 1
33492963 10.1021/acs.jmedchem.0c01109 Sphingosine 1-phosphate receptor 4 1
33492963 10.1021/acs.jmedchem.0c01109 Sphingosine 1-phosphate receptor 5 1
33492963 10.1021/acs.jmedchem.0c01109 Unchecked 1

Data from ChEMBL 36 via Core Engine