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Compound Detail

CHEMBL5423611

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CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423611
Phase Preclinical
Structure Type MOL
InChI Key HJKOMKJKXSGOEG-WESWSVJHSA-N
Parent Compound CHEMBL5499403
Active Moiety CHEMBL5499403
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1459.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C88H175N4O15P
MW 1560.35

Activity Summary

EC50 8 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 4
CHEMBL1795167
 EC50 10.52 10.12 0.0 2
Toll-like receptor 4
CHEMBL5255
 EC50 9.96 9.355 0.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 4 EC50 = 0.03 nM 10.52 Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1b... 37847244
Toll-like receptor 4 EC50 = 0.11 nM 9.96 Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta ... 37847244
Toll-like receptor 4 EC50 = 0.13 nM 9.89 Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES rel... 37847244
Toll-like receptor 4 EC50 = 0.19 nM 9.72 Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kapp... 37847244
Toll-like receptor 4 EC50 = 0.2 nM 9.7 Agonist activity at TLR4 in human PBMC cells assessed as induction of IL-1beta r... 37847244
Toll-like receptor 4 EC50 = 0.26 nM 9.59 Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-... 37847244
Toll-like receptor 4 EC50 = 1.33 nM 8.88 Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha r... 37847244
Toll-like receptor 4 EC50 = 7.71 nM 8.11 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 Mus musculus 6
37847244 10.1021/acs.jmedchem.3c00724 No relevant target 3
37847244 10.1021/acs.jmedchem.3c00724 ADMET 2
37847244 10.1021/acs.jmedchem.3c00724 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine