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Compound Detail

CHEMBL4462144

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Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462144
Phase Preclinical
Structure Type MOL
InChI Key XEFUAFFWLATQFJ-PGLZXATESA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
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 0.63

Activity Summary

EC50 7 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.93 6.81 11.8 6
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 11.8 nM 7.93 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titra... -
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 = 40.0 nM 7.4 Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... 31715099
Stimulator of interferon genes protein EC50 = 40.0 nM 7.4 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 31715099
Stimulator of interferon genes protein EC50 = 700.0 nM 6.16 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Unchecked EC50 = 1600.0 nM 5.8 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 53900.0 nM 4.27 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