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Compound Detail

CHEMBL2335047

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

Basic Information

ChEMBL ID CHEMBL2335047
Phase Preclinical
Structure Type MOL
InChI Key JYAROLONGLXUOT-QFIPXVFZSA-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 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.43 9.43 0.4 2
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 8.47 8.47 3.4 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.46 8.46 3.5 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 8.0 7.995 10.1 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.05 7.05 89.1 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.96 6.96 109.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 3 EC50 = 0.37 nM 9.43 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.3715 nM 9.43 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 3.4 nM 8.47 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 3.388 nM 8.47 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.5 nM 8.46 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 3.467 nM 8.46 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 10.1 nM 8.0 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 10.23 nM 7.99 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 90.0 nM 7.05 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 89.13 nM 7.05 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 110.0 nM 6.96 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 109.65 nM 6.96 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