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Compound Detail

CHEMBL4577528

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(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 CHEMBL4577528
Phase Preclinical
Structure Type MOL
InChI Key VSWSFOHKUMIXAS-XBNNLADJSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

676.4
MW (Da)
-1.36
ALogP
19
HBA
6
HBD
309.4
PSA (Ų)
0.13
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 C20H23FN10O12P2
MW 676.41
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.63

Activity Summary

EC50 18 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 6.6927 10.0 11
Unchecked
CHEMBL612545
 EC50 8.0 6.158 10.0 5

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 R71H/G230A/R293Q mutant expresse... 31715099
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 STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of wild-type human STING expressed in digitonin treated HEK293T cells... 34019405
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 = 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 human STING QA mutant expressed in digitonin treated HEK293T cells... 34019405
Unchecked EC50 = 50.0 nM 7.3 Activation of human STING Q mutant expressed in digitonin treated HEK293T cells ... 34019405
Unchecked EC50 = 70.0 nM 7.16 Activation of human STING REF mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 2710.0 nM 5.57 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Stimulator of interferon genes protein EC50 = 13800.0 nM 4.86 Activation of recombinant human wild-type STING expressed in 293T cells incubate... 31715099
Stimulator of interferon genes protein EC50 = 17620.0 nM 4.75 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Stimulator of interferon genes protein EC50 = 37560.0 nM 4.42 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Unchecked EC50 = 50260.0 nM 4.3 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 92930.0 nM 4.03 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 34019405

Literature References

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

Data from ChEMBL 36 via Core Engine