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Compound Detail

CHEMBL4472879

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O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472879
Phase Preclinical
Structure Type MOL
InChI Key ABZBNXFGYUSVCJ-UYMKNZQYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

909.1
MW (Da)
5.75
ALogP
6
HBA
4
HBD
157.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H56N6O6
MW 909.10
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness -0.33

Activity Summary

EC50 8 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 1/2
CHEMBL3885643
 EC50 9.96 9.746 0.1 5
Toll-like receptor 2
CHEMBL4163
 EC50 9.96 8.89 0.1 2
Toll-like receptor 1/2
CHEMBL3885644
 EC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 1/2 EC50 = 0.11 nM 9.96 Agonist activity at TLR1/2 in human THP-1 cells assessed as increase in TNF-alph... 30852386
Toll-like receptor 2 EC50 = 0.11 nM 9.96 Agonist activity at TLR2 in human cells by cell based assay 30829478
Toll-like receptor 1/2 EC50 = 0.11 nM 9.96 Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as sti... 35767437
Toll-like receptor 1/2 EC50 = 0.11 nM 9.96 Agonist activity at TLR2/TLR1 in human THP-1 cells 33346636
Toll-like receptor 1/2 EC50 = 0.11 nM 9.96 Agonist activity at TLR1/TLR2 in human THP-1 cells 37163340
Toll-like receptor 1/2 EC50 = 1.3 nM 8.89 Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed a... 35767437
Toll-like receptor 1/2 EC50 = 1.3 nM 8.89 Agonist activity at TLR2/TLR1 in mouse Macrophage cell line 33346636
Toll-like receptor 2 EC50 = 15.0 nM 7.82 Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP express... 36174413

Literature References

PubMed DOI Target Context # Activities
30829478 10.1021/acs.jmedchem.8b01583 Unchecked 16
35767437 10.1021/acs.jmedchem.2c00419 Toll-like receptor 1/2 4
35767437 10.1021/acs.jmedchem.2c00419 Mus musculus 3
30829478 10.1021/acs.jmedchem.8b01583 Toll-like receptor 2 2
35767437 10.1021/acs.jmedchem.2c00419 Peritoneal macrophage 2
33346636 10.1021/acs.jmedchem.0c01627 Toll-like receptor 1/2 2
30852386 10.1016/j.ejmech.2019.02.067 Toll-like receptor 1/2 1
30829478 10.1021/acs.jmedchem.8b01583 Toll-like receptor 1 1
30829478 10.1021/acs.jmedchem.8b01583 Toll-like receptor 1/2 1
35767437 10.1021/acs.jmedchem.2c00419 Splenocyte 1
37163340 10.1021/acs.jmedchem.2c01655 Toll-like receptor 1/2 1
36174413 10.1016/j.ejmech.2022.114771 Toll-like receptor 2 1

Data from ChEMBL 36 via Core Engine