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Compound Detail

CHEMBL2335049

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CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335049
Phase Preclinical
Structure Type MOL
InChI Key QZHWXBYUIWJGDD-UHFFFAOYSA-M
Parent Compound CHEMBL2365070
Active Moiety CHEMBL2365070
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.73
ALogP
4
HBA
2
HBD
68.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H42NaO5PS
MW 448.58
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.56

Activity Summary

EC50 12 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 9.59 9.59 0.3 2
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.44 9.44 0.4 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.42 8.42 3.8 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 7.58 7.58 26.0 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.18 7.18 66.0 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.94 6.94 114.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 5 EC50 = 0.26 nM 9.59 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 0.257 nM 9.59 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.36 nM 9.44 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.3631 nM 9.44 Agonist activity at human LPA3 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 = 26.0 nM 7.58 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 26.3 nM 7.58 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 66.0 nM 7.18 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 66.07 nM 7.18 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 116.0 nM 6.94 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 114.82 nM 6.94 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