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Compound Detail

CHEMBL3577144

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CCCCCC/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 CHEMBL3577144
Phase Preclinical
Structure Type MOL
InChI Key XSJRZJQMAINRKX-KGMDJONISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
3.69
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.08
QED
0
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H42NO9P
MW 495.55
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 1.14

Activity Summary

EC50 6 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Putative P2Y purinoceptor 10
CHEMBL3562166
 EC50 7.07 7.07 85.1 2
Probable G-protein coupled receptor 174
CHEMBL3562167
 EC50 6.54 6.54 288.4 2
Probable G-protein coupled receptor 34
CHEMBL3562165
 EC50 5.87 5.86 1349.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Putative P2Y purinoceptor 10 EC50 = 86.0 nM 7.07 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Putative P2Y purinoceptor 10 EC50 = 85.11 nM 7.07 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Probable G-protein coupled receptor 174 EC50 = 290.0 nM 6.54 Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after ... 25970039
Probable G-protein coupled receptor 174 EC50 = 288.4 nM 6.54 Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after ... 25970039
Probable G-protein coupled receptor 34 EC50 = 1348.96 nM 5.87 Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Probable G-protein coupled receptor 34 EC50 = 1400.0 nM 5.85 Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 ... 25970039

Literature References

PubMed DOI Target Context # Activities
25970039 10.1021/jm5020082 Probable G-protein coupled receptor 34 2
25970039 10.1021/jm5020082 Putative P2Y purinoceptor 10 2
25970039 10.1021/jm5020082 Probable G-protein coupled receptor 174 2

Data from ChEMBL 36 via Core Engine