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Compound Detail

CHEMBL4786296

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

Basic Information

ChEMBL ID CHEMBL4786296
Phase Preclinical
Structure Type MOL
InChI Key VHKORLDZIRFKDI-ORYQWCPZSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.68
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34NO5P
MW 411.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.86

Activity Summary

EC50 5 meas. best 9.4
IC50 2 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 10.4 10.4 0.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.4 8.7867 0.4 3
Unchecked
CHEMBL612545
 IC50 8.39 8.39 4.1 1
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 8.31 8.31 4.9 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.04 nM 10.4 Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell memb... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 0.4 nM 9.4 Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 2.1 nM 8.68 Agonist activity at recombinant human S1P1 expressed in CHO cell membranes asses... 33492963
Unchecked IC50 = 4.1 nM 8.39 Antimigratory activity against human T cells assessed as inhibition of S1P-induc... 33492963
Sphingosine 1-phosphate receptor 5 EC50 = 4.9 nM 8.31 Agonist activity at recombinant human S1P5 expressed in CHO cell membranes asses... 33492963
Sphingosine 1-phosphate receptor 1 EC50 = 5.2 nM 8.28 Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as st... 33492963
Sphingosine 1-phosphate receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at recombinant human S1P4 expressed in CHO cell membranes asses... 33492963

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