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Compound Detail

CHEMBL4438957

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438957
Phase Preclinical
Structure Type MOL
InChI Key NVOTUSOAWRDABP-ZNFLLBLTSA-N
2
Targets
25
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

706.5
MW (Da)
-0.47
ALogP
20
HBA
7
HBD
289.2
PSA (Ų)
0.10
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 C20H24N10O11P2S2
MW 706.55
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.61

Activity Summary

EC50 24 meas. best 8.0
Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 EC50 8.0 6.92 10.0 4
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.7 6.9905 20.0 19

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein Kd = 5.0 nM 8.3 Binding affinity to wild type human STING (139 to 379 residues) by ITC assay 31820978
Unchecked EC50 = 10.0 nM 8.0 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
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 = 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 R293Q mutant expressed in 293T c... 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 recombinant human STING haplotype G230A/R293Q mutant expressed in ... 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 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 = 70.0 nM 7.16 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 80.0 nM 7.1 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 90.0 nM 7.05 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Stimulator of interferon genes protein EC50 = 130.0 nM 6.89 Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... 31715099
Stimulator of interferon genes protein EC50 = 140.0 nM 6.85 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 31715099
Unchecked EC50 = 150.0 nM 6.82 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 190.0 nM 6.72 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Unchecked EC50 = 200.0 nM 6.7 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099

Literature References

PubMed DOI Target Context # Activities
31715099 10.1021/acs.jmedchem.9b01062 Stimulator of interferon genes protein 56
31715099 10.1021/acs.jmedchem.9b01062 Unchecked 12
31715099 10.1021/acs.jmedchem.9b01062 Monocyte 4
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 1

Data from ChEMBL 36 via Core Engine