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Compound Detail

CHEMBL4440744

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CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440744
Phase Preclinical
Structure Type MOL
InChI Key ICZSAXDKFXTSGL-UHFFFAOYSA-N
2
Targets
15
Activities
4
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
2.46
ALogP
10
HBA
4
HBD
222.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38N12O4
MW 678.76
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -1.10

Activity Summary

EC50 7 meas. best 5.91
IC50 4 meas. best 8.21
Kd 3 meas. best 8.8
Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 8.8 8.8 1.6 3
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 8.21 7.87 6.2 3
Stimulator of interferon genes protein
CHEMBL4523377
 Ki 7.85 7.85 14.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.91 5.4983 1232.0 6
Serine/threonine-protein kinase TBK1
CHEMBL5408
 EC50 4.27 4.27 53900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein Kd = 1.6 nM 8.8 Binding affinity to human C-terminal STING domain (143 to 379 residues) using 3H... 32206239
Stimulator of interferon genes protein Kd = 1.6 nM 8.8 Binding affinity to human C-terminal domain STING (139 to 379 residues) assessed... 33360799
Stimulator of interferon genes protein Kd = 1.6 nM 8.8 Binding affinity to human wild type STING assessed as dissociation constant 35671593
Stimulator of interferon genes protein IC50 = 6.163 nM 8.21 Binding affinity to recombinant human His-tagged STING by measuring fluorescent ... 35315650
Stimulator of interferon genes protein Ki = 14.0 nM 7.85 Inhibition of human C-terminal STING domain (143 to 379 residues) using 3H-cGAMP... 32206239
Stimulator of interferon genes protein IC50 = 20.0 nM 7.7 Inhibition of wild type human STING by SPA assay 31820978
Stimulator of interferon genes protein IC50 = 20.0 nM 7.7 Displacement of [3H]-cGAMP from human STING CTD (149 to 379 residues) by competi... 37027512
Stimulator of interferon genes protein EC50 = 1232.0 nM 5.91 Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE ... 35315650
Stimulator of interferon genes protein EC50 = 3100.0 nM 5.51 Induction of STING in human PBMC assessed as increase in IFNbeta secretion 31419779
Stimulator of interferon genes protein EC50 = 3100.0 nM 5.51 Inhibition of wild type human STING by SPA assay 31820978
Stimulator of interferon genes protein EC50 = 3100.0 nM 5.51 Agonist activity to C-terminal domain STING (139 to 379 residues) in human PBMC ... 33360799
Stimulator of interferon genes protein EC50 = 3100.0 nM 5.51 Agonist activity at human wild type STING 35671593
Stimulator of interferon genes protein EC50 = 9200.0 nM 5.04 Agonist activity at STING in wild type human THP1-Dual cells assessed as increas... 37862818
Serine/threonine-protein kinase TBK1 EC50 = 53900.0 nM 4.27 Induction of TBK1 in human PBMC assessed as increase in cGAMP secretion 31419779

Literature References

PubMed DOI Target Context # Activities
35315650 10.1021/acs.jmedchem.1c01795 Stimulator of interferon genes protein 11
33360799 10.1016/j.ejmech.2020.113113 Stimulator of interferon genes protein 3
37862818 10.1016/j.ejmech.2023.115834 Stimulator of interferon genes protein 3
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 2
32206239 10.1039/C8MD00555A Stimulator of interferon genes protein 2
35671593 10.1016/j.ejmech.2022.114482 Stimulator of interferon genes protein 2
35315650 10.1021/acs.jmedchem.1c01795 Unchecked 2
31419779 10.1016/j.ejmech.2019.111591 Stimulator of interferon genes protein 1
31419779 10.1016/j.ejmech.2019.111591 Serine/threonine-protein kinase TBK1 1
31419779 10.1016/j.ejmech.2019.111591 Unchecked 1
35315650 10.1021/acs.jmedchem.1c01795 THP1-Dual 1
35315650 10.1021/acs.jmedchem.1c01795 No relevant target 1
37027512 10.1021/acs.jmedchem.2c02046 Stimulator of interferon genes protein 1
37862818 10.1016/j.ejmech.2023.115834 THP1-Dual 1
37862818 10.1016/j.ejmech.2023.115834 Unchecked 1

Data from ChEMBL 36 via Core Engine