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Compound Detail

CHEMBL3577147

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

Basic Information

ChEMBL ID CHEMBL3577147
Phase Preclinical
Structure Type MOL
InChI Key OBMNLLRGDUINGE-CVEARBPZSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
2.36
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.13
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H36NO9P
MW 441.46
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.94

Activity Summary

EC50 6 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Probable G-protein coupled receptor 34
CHEMBL3562165
 EC50 6.08 6.08 831.8 2
Putative P2Y purinoceptor 10
CHEMBL3562166
 EC50 6.03 6.03 933.2 2
Probable G-protein coupled receptor 174
CHEMBL3562167
 EC50 5.75 5.75 1778.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Probable G-protein coupled receptor 34 EC50 = 840.0 nM 6.08 Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Probable G-protein coupled receptor 34 EC50 = 831.76 nM 6.08 Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Putative P2Y purinoceptor 10 EC50 = 940.0 nM 6.03 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Putative P2Y purinoceptor 10 EC50 = 933.25 nM 6.03 Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 ... 25970039
Probable G-protein coupled receptor 174 EC50 = 1800.0 nM 5.75 Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after ... 25970039
Probable G-protein coupled receptor 174 EC50 = 1778.28 nM 5.75 Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after ... 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