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Compound Detail

CHEMBL5428754

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CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428754
Phase Preclinical
Structure Type MOL
InChI Key YBULXGWCOWTMLE-PHJSPYNASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1444.1
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C80H151N2O17P
MW 1444.06

Activity Summary

EC50 8 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 4
CHEMBL1795167
 EC50 9.37 9.345 0.4 2
Toll-like receptor 4
CHEMBL5255
 EC50 8.9 8.065 1.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 4 EC50 = 0.43 nM 9.37 Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kapp... 37847244
Toll-like receptor 4 EC50 = 0.48 nM 9.32 Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1b... 37847244
Toll-like receptor 4 EC50 = 1.26 nM 8.9 Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES rel... 37847244
Toll-like receptor 4 EC50 = 1.94 nM 8.71 Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta ... 37847244
Toll-like receptor 4 EC50 = 2.62 nM 8.58 Agonist activity at TLR4 in human PBMC cells assessed as induction of IL-1beta r... 37847244
Toll-like receptor 4 EC50 = 6.75 nM 8.17 Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-... 37847244
Toll-like receptor 4 EC50 = 53.75 nM 7.27 Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha r... 37847244
Toll-like receptor 4 EC50 = 172.7 nM 6.76 Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kapp... 37847244

Literature References

PubMed DOI Target Context # Activities
37847244 10.1021/acs.jmedchem.3c00724 Toll-like receptor 4 8
37847244 10.1021/acs.jmedchem.3c00724 No relevant target 1
37847244 10.1021/acs.jmedchem.3c00724 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine