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Compound Detail

CHEMBL1742484

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CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1742484
Phase Preclinical
Structure Type MOL
InChI Key JZWNYZVVZXZRRH-YFKVPUFHSA-N
8
Targets
36
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.47
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.06
QED
1
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H46NO9P
MW 523.60
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 1.08

Activity Summary

EC50 36 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor 34b
CHEMBL4739857
 EC50 8.46 8.46 3.5 2
Putative P2Y purinoceptor 10
CHEMBL3562166
 EC50 8.0 7.784 10.0 10
Putative P2Y purinoceptor 10
CHEMBL3562168
 EC50 7.71 7.665 19.5 6
Probable G-protein coupled receptor 174
CHEMBL3813587
 EC50 7.47 7.47 33.9 2
G protein-coupled receptor 34a
CHEMBL4739839
 EC50 6.89 6.89 128.8 2
Probable G-protein coupled receptor 34
CHEMBL1075291
 EC50 6.64 6.5425 230.0 8
Probable G-protein coupled receptor 34
CHEMBL3562165
 EC50 6.61 6.4325 245.5 4
Probable G-protein coupled receptor 174
CHEMBL3562167
 EC50 6.28 6.28 520.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor 34b EC50 = 3.467 nM 8.46 Agonist activity at zebrafish GPR34 type b expressed in HEK293 cells co-transfec... 32787112
G protein-coupled receptor 34b EC50 = 3.5 nM 8.46 Agonist activity at zebrafish GPR34 type b expressed in HEK293 cells co-transfec... 32787112
Putative P2Y purinoceptor 10 EC50 = 10.0 nM 8.0 Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected... 36965226
Putative P2Y purinoceptor 10 EC50 = 10.47 nM 7.98 Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected... 36965226
Putative P2Y purinoceptor 10 EC50 = 12.59 nM 7.9 Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 V159F mutant transfe... 36965226
Putative P2Y purinoceptor 10 EC50 = 13.0 nM 7.89 Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 V159F mutant transfe... 36965226
Putative P2Y purinoceptor 10 EC50 = 14.45 nM 7.84 Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Putative P2Y purinoceptor 10 EC50 = 15.0 nM 7.82 Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Putative P2Y purinoceptor 10 EC50 = 19.5 nM 7.71 Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP... 32787112
Putative P2Y purinoceptor 10 EC50 = 20.0 nM 7.7 Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP... 32787112
Putative P2Y purinoceptor 10 EC50 = 20.42 nM 7.69 Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Putative P2Y purinoceptor 10 EC50 = 21.0 nM 7.68 Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Putative P2Y purinoceptor 10 EC50 = 22.0 nM 7.66 Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfe... 36965226
Putative P2Y purinoceptor 10 EC50 = 22.39 nM 7.65 Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfe... 36965226
Putative P2Y purinoceptor 10 EC50 = 24.55 nM 7.61 Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hr... 27077565
Putative P2Y purinoceptor 10 EC50 = 25.0 nM 7.6 Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hr... 27077565
Putative P2Y purinoceptor 10 EC50 = 28.0 nM 7.55 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Putative P2Y purinoceptor 10 EC50 = 28.18 nM 7.55 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Probable G-protein coupled receptor 174 EC50 = 34.0 nM 7.47 Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfec... 34233115
Probable G-protein coupled receptor 174 EC50 = 33.88 nM 7.47 Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfec... 34233115

Literature References

PubMed DOI Target Context # Activities
36965226 10.1016/j.ejmech.2023.115271 Putative P2Y purinoceptor 10 10
28715213 10.1021/acs.jmedchem.7b00693 Probable G-protein coupled receptor 34 8
32787112 10.1021/acs.jmedchem.0c01126 Probable G-protein coupled receptor 34 7
27077565 10.1021/acs.jmedchem.5b01925 Putative P2Y purinoceptor 10 5
27077565 10.1021/acs.jmedchem.5b01925 Probable G-protein coupled receptor 34 4
32787112 10.1021/acs.jmedchem.0c01126 Putative P2Y purinoceptor 10 4
25970039 10.1021/jm5020082 Putative P2Y purinoceptor 10 3
32787112 10.1021/acs.jmedchem.0c01126 G protein-coupled receptor 34a 3
32787112 10.1021/acs.jmedchem.0c01126 G protein-coupled receptor 34b 3
25970039 10.1021/jm5020082 Probable G-protein coupled receptor 34 2
25970039 10.1021/jm5020082 Probable G-protein coupled receptor 174 2
34233115 10.1021/acs.jmedchem.1c00347 Probable G-protein coupled receptor 174 2
36965226 10.1016/j.ejmech.2023.115271 Probable G-protein coupled receptor 34 2
36965226 10.1016/j.ejmech.2023.115271 Unchecked 1

Data from ChEMBL 36 via Core Engine