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Compound Detail

CHEMBL4566174

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566174
Phase Preclinical
Structure Type MOL
InChI Key QZIXPPJOQTVBNB-MFRTWQQUSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

642.4
MW (Da)
-0.28
ALogP
18
HBA
5
HBD
289.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N10O11P2
MW 642.42
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.70

Activity Summary

EC50 7 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 8.89 7.1117 1.3 6
Unchecked
CHEMBL612545
 EC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 1.3 nM 8.89 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titra... -
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 STING haplotype G230A/R293Q mutant expressed in ... 31715099
Stimulator of interferon genes protein EC50 = 40.0 nM 7.4 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 60.0 nM 7.22 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Unchecked EC50 = 3300.0 nM 5.48 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 75400.0 nM 4.12 Activation of recombinant human wild-type STING expressed in 293T cells incubate... 31715099

Literature References

PubMed DOI Target Context # Activities
31715099 10.1021/acs.jmedchem.9b01062 Stimulator of interferon genes protein 14
31715099 10.1021/acs.jmedchem.9b01062 Unchecked 4
31715099 10.1021/acs.jmedchem.9b01062 Monocyte 1

Data from ChEMBL 36 via Core Engine