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Compound Detail

CHEMBL4578839

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578839
Phase Preclinical
Structure Type MOL
InChI Key UTYHBKZTJXGVRM-NFASUMMFSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

673.4
MW (Da)
-1.74
ALogP
19
HBA
7
HBD
316.8
PSA (Ų)
0.12
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 C21H25N9O13P2
MW 673.43
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.68

Activity Summary

EC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 8.0 6.9117 10.0 6
Unchecked
CHEMBL612545
 EC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 10.0 nM 8.0 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Stimulator of interferon genes protein EC50 = 10.0 nM 8.0 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 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 = 160.0 nM 6.8 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 162.0 nM 6.79 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titra... -
Unchecked EC50 = 280.0 nM 6.55 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 66400.0 nM 4.18 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 3
31715099 10.1021/acs.jmedchem.9b01062 Monocyte 1

Data from ChEMBL 36 via Core Engine