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Compound Detail

CHEMBL153043

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CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153043
Phase Preclinical
Structure Type MOL
InChI Key AYKYANCQUONAPE-OAQYLSRUSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
6.03
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.11
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 0.78

Activity Summary

EC50 13 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.36 9.355 0.4 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.31 8.31 4.9 2
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 8.09 8.09 8.1 2
OVCAR-3
CHEMBL614213
 EC50 8.05 8.05 9.0 1
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 7.62 7.62 24.0 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.24 7.235 58.0 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.83 6.83 147.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 3 EC50 = 0.44 nM 9.36 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.4467 nM 9.35 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 4.9 nM 8.31 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 4.898 nM 8.31 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 8.2 nM 8.09 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 8.128 nM 8.09 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
OVCAR-3 EC50 = 9.0 nM 8.05 Agonistic activity in human OVCAR-3 (ovarian cancer cells) 14667211
Lysophosphatidic acid receptor 1 EC50 = 24.0 nM 7.62 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 23.99 nM 7.62 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 58.0 nM 7.24 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 58.88 nM 7.23 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 149.0 nM 6.83 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 147.91 nM 6.83 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664

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
14667211 10.1021/jm034207p OVCAR-3 1
14667211 10.1021/jm034207p HT-29 1

Data from ChEMBL 36 via Core Engine