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Compound Detail

CHEMBL2335050

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

Basic Information

ChEMBL ID CHEMBL2335050
Phase Preclinical
Structure Type MOL
InChI Key JZDLPGVYJPWQNT-UHFFFAOYSA-M
Parent Compound CHEMBL2365071
Active Moiety CHEMBL2365071
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
6.12
ALogP
4
HBA
2
HBD
68.2
PSA (Ų)
0.16
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 C21H44NaO5PS
MW 462.61
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.54

Activity Summary

EC50 12 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 9.41 9.405 0.4 2
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 8.52 8.52 3.0 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 8.35 8.35 4.5 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 7.96 7.955 11.1 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 7.11 7.11 77.6 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.93 6.93 117.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 3 EC50 = 0.39 nM 9.41 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 0.3981 nM 9.4 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 3.0 nM 8.52 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 3.02 nM 8.52 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 4.5 nM 8.35 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 4.467 nM 8.35 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 11.1 nM 7.96 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 11.22 nM 7.95 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 78.0 nM 7.11 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 77.62 nM 7.11 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 117.0 nM 6.93 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 117.49 nM 6.93 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