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Compound Detail

CHEMBL5407887

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

Basic Information

ChEMBL ID CHEMBL5407887
Phase Preclinical
Structure Type MOL
InChI Key BCWWZZGWWRAFTN-MBXISCNBSA-N
Parent Compound CHEMBL5499114
Active Moiety CHEMBL5499114
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1445.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C87H172N4O15S
MW 1546.41

Activity Summary

EC50 8 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 4
CHEMBL1795167
 EC50 10.4 9.785 0.0 2
Toll-like receptor 4
CHEMBL5255
 EC50 9.62 8.8167 0.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 4 EC50 = 0.04 nM 10.4 Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1b... 37847244
Toll-like receptor 4 EC50 = 0.24 nM 9.62 Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta ... 37847244
Toll-like receptor 4 EC50 = 0.46 nM 9.34 Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES rel... 37847244
Toll-like receptor 4 EC50 = 0.65 nM 9.19 Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-... 37847244
Toll-like receptor 4 EC50 = 0.68 nM 9.17 Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kapp... 37847244
Toll-like receptor 4 EC50 = 0.97 nM 9.01 Agonist activity at TLR4 in human PBMC cells assessed as induction of IL-1beta r... 37847244
Toll-like receptor 4 EC50 = 6.88 nM 8.16 Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha r... 37847244
Toll-like receptor 4 EC50 = 26.3 nM 7.58 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 5
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