Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2017139

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017139
Phase Preclinical
Structure Type MOL
InChI Key AYKYANCQUONAPE-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
6.85
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H45O6PS
MW 468.64
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.64

Activity Summary

EC50 12 meas. best 9.56
IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.56 9.555 0.3 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.48 8.48 3.3 2
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 8.2 8.2 6.3 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 7.78 7.78 16.5 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.07 7.07 85.1 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.79 6.79 161.0 2
Autotaxin
CHEMBL3691
 IC50 5.62 5.62 2418.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 3 EC50 = 0.2754 nM 9.56 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.28 nM 9.55 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.3 nM 8.48 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.311 nM 8.48 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 6.3 nM 8.2 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 6.31 nM 8.2 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 16.5 nM 7.78 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 16.6 nM 7.78 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 86.0 nM 7.07 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 85.11 nM 7.07 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 161.0 nM 6.79 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 162.18 nM 6.79 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Autotaxin IC50 = 2418.0 nM 5.62 Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS... 22460025

Literature References

PubMed DOI Target Context # Activities
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 4 3
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 6 3
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 5 3
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 3 3
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 2 3
23395664 10.1016/j.bmcl.2013.01.002 Lysophosphatidic acid receptor 1 3
22460025 10.1016/j.bmcl.2012.03.008 Autotaxin 2

Data from ChEMBL 36 via Core Engine