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Compound Detail

CHEMBL4435159

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435159
Phase Preclinical
Structure Type MOL
InChI Key BQZWXNITEWDGCM-INFSMZHSSA-N
2
Targets
28
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

674.4
MW (Da)
-2.34
ALogP
20
HBA
7
HBD
329.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N10O13P2
MW 674.42
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.65

Activity Summary

EC50 26 meas. best 7.7
Kd 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.7 6.3362 20.0 13
Unchecked
CHEMBL612545
 EC50 6.77 5.48 170.0 13
Unchecked
CHEMBL612545
 Kd 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... 31715099
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 31715099
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of wild-type human STING expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of human STING QA mutant expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 170.0 nM 6.77 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Unchecked EC50 = 170.0 nM 6.77 Activation of human STING Q mutant expressed in digitonin treated HEK293T cells ... 34019405
Unchecked EC50 = 173.0 nM 6.76 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 189.0 nM 6.72 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 210.0 nM 6.68 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Unchecked EC50 = 210.0 nM 6.68 Activation of human STING REF mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 260.0 nM 6.58 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked Kd = 2500.0 nM 5.6 Binding affinity to human STING H232 mutant by ITC assay 31820978
Stimulator of interferon genes protein EC50 = 2630.0 nM 5.58 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Unchecked EC50 = 7090.0 nM 5.15 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 7210.0 nM 5.14 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 11460.0 nM 4.94 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 11680.0 nM 4.93 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Unchecked EC50 = 11750.0 nM 4.93 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304

Literature References

PubMed DOI Target Context # Activities
31715099 10.1021/acs.jmedchem.9b01062 Stimulator of interferon genes protein 14
36201304 10.1021/acs.jmedchem.2c01305 Unchecked 8
34019405 10.1021/acs.jmedchem.1c00301 Stimulator of interferon genes protein 7
34019405 10.1021/acs.jmedchem.1c00301 Unchecked 5
31715099 10.1021/acs.jmedchem.9b01062 Unchecked 3
36201304 10.1021/acs.jmedchem.2c01305 Stimulator of interferon genes protein 3
31715099 10.1021/acs.jmedchem.9b01062 Monocyte 1
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 1
31820978 10.1021/acs.jmedchem.9b01039 Unchecked 1

Data from ChEMBL 36 via Core Engine