Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4072692

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072692
Phase Preclinical
Structure Type MOL
InChI Key NJRWPPALOPUYTN-VWLOTQADSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

573.5
MW (Da)
4.47
ALogP
9
HBA
3
HBD
163.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32NO10P
MW 573.54
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.10

Activity Summary

EC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Probable G-protein coupled receptor 34
CHEMBL3562165
 EC50 7.05 7.035 90.0 2
Putative P2Y purinoceptor 10
CHEMBL3562168
 EC50 7.05 7.04 90.0 2
Probable G-protein coupled receptor 34
CHEMBL1075291
 EC50 6.66 6.66 218.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Probable G-protein coupled receptor 34 EC50 = 90.0 nM 7.05 Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP... 28715213
Putative P2Y purinoceptor 10 EC50 = 90.0 nM 7.05 Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Putative P2Y purinoceptor 10 EC50 = 93.33 nM 7.03 Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfecte... 36965226
Probable G-protein coupled receptor 34 EC50 = 95.5 nM 7.02 Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP... 28715213
Probable G-protein coupled receptor 34 EC50 = 218.78 nM 6.66 Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP... 28715213
Probable G-protein coupled receptor 34 EC50 = 220.0 nM 6.66 Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP... 28715213
Probable G-protein coupled receptor 34 EC50 = 220.0 nM 6.66 Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfecte... 36965226
Probable G-protein coupled receptor 34 EC50 = 218.78 nM 6.66 Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfecte... 36965226

Literature References

PubMed DOI Target Context # Activities
28715213 10.1021/acs.jmedchem.7b00693 Probable G-protein coupled receptor 34 8
36965226 10.1016/j.ejmech.2023.115271 Probable G-protein coupled receptor 34 3
36965226 10.1016/j.ejmech.2023.115271 Putative P2Y purinoceptor 10 3

Data from ChEMBL 36 via Core Engine