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Compound Detail

CHEMBL2335052

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CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335052
Phase Preclinical
Structure Type MOL
InChI Key JYAROLONGLXUOT-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
6.51
ALogP
4
HBA
2
HBD
68.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H47O5PS
MW 454.65
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.61

Activity Summary

EC50 12 meas. best 9.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.65 9.645 0.2 2
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 9.08 9.08 0.8 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.42 8.42 3.8 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 8.08 8.08 8.3 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.41 7.41 38.9 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 7.0 7.0 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 3 EC50 = 0.2239 nM 9.65 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.23 nM 9.64 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 0.83 nM 9.08 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 0.8318 nM 9.08 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.8 nM 8.42 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.802 nM 8.42 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 8.4 nM 8.08 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 8.318 nM 8.08 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 39.0 nM 7.41 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 38.9 nM 7.41 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 100.0 nM 7.0 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 100.0 nM 7.0 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

Data from ChEMBL 36 via Core Engine