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Compound Detail

CHEMBL364797

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

Basic Information

ChEMBL ID CHEMBL364797
Phase Preclinical
Structure Type MOL
InChI Key YNDYKPRNFWPPFU-GOSISDBHSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.48
ALogP
5
HBA
3
HBD
113.3
PSA (Ų)
0.16
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H39O7P
MW 410.49
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.77

Activity Summary

EC50 13 meas. best 8.0
IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 EC50 8.0 8.0 10.0 1
Homo sapiens
CHEMBL372
 IC50 7.77 7.77 17.0 1
Lysophosphatidic acid receptor 5
CHEMBL5700
 EC50 7.17 7.17 67.6 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 EC50 7.15 7.15 70.8 2
Lysophosphatidic acid receptor 4
CHEMBL5968
 EC50 7.08 7.08 83.2 2
Lysophosphatidic acid receptor 2
CHEMBL3724
 EC50 6.54 6.54 288.4 2
Lysophosphatidic acid receptor 3
CHEMBL3250
 EC50 6.24 6.24 575.4 2
Lysophosphatidic acid receptor 6
CHEMBL2331058
 EC50 6.03 6.03 930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens EC50 = 10.0 nM 8.0 Concentration of compound (after 5 min of addition) that induce LPA expressed in... 16033271
Homo sapiens IC50 = 17.0 nM 7.77 Inhibitory concentration of compound (after 30 min of incubation) against LPA hu... 16033271
Lysophosphatidic acid receptor 5 EC50 = 68.0 nM 7.17 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 5 EC50 = 67.61 nM 7.17 Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 71.0 nM 7.15 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 1 EC50 = 70.79 nM 7.15 Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 84.0 nM 7.08 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 4 EC50 = 83.18 nM 7.08 Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 290.0 nM 6.54 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 2 EC50 = 288.4 nM 6.54 Agonist activity at human LPA2 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 580.0 nM 6.24 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 3 EC50 = 575.44 nM 6.24 Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 930.0 nM 6.03 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664
Lysophosphatidic acid receptor 6 EC50 = 933.25 nM 6.03 Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr b... 23395664

Literature References

PubMed DOI Target Context # Activities
16033271 10.1021/jm049609r Homo sapiens 3
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