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Compound Detail

CHEMBL5093161

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Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093161
Phase Preclinical
Structure Type MOL
InChI Key IZJJFUQKKZFVLH-YBVMPXGUSA-N
3
Targets
31
Activities
3
Assay Types
7
PK Parameters
14
Publications
0
Known Names

Molecular Properties

690.5
MW (Da)
0.24
ALogP
20
HBA
6
HBD
269.2
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 C20H24N10O10P2S2
MW 690.55
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.58

Activity Summary

EC50 26 meas. best 7.1
IC50 3 meas. best 8.22
Kd 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 8.22 6.8167 6.0 3
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 7.52 6.865 30.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.1 5.3958 80.0 19
Unchecked
CHEMBL612545
 EC50 6.64 6.2525 230.0 4
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 5.37 5.2133 4260.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL - - Mus musculus
CL - - Rattus norvegicus
Fu 0.32 - Mus musculus
MRT 0.12 hr Mus musculus
T1/2 1.55 hr Rattus norvegicus
T1/2 4.817 hr Homo sapiens
T1/2 2.167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 6.0 nM 8.22 Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incub... 35332774
Stimulator of interferon genes protein Kd = 30.0 nM 7.52 Binding affinity to recombinant human wild type STING (155 to 341 residues) expr... 37450324
Stimulator of interferon genes protein IC50 = 45.3 nM 7.34 Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubat... 35332774
Stimulator of interferon genes protein EC50 = 80.0 nM 7.1 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 230.0 nM 6.64 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 260.0 nM 6.58 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Stimulator of interferon genes protein Kd = 620.0 nM 6.21 Binding affinity to recombinant human Avi-tagged wild type STING (149 to 379 res... 37450324
Stimulator of interferon genes protein EC50 = 700.0 nM 6.16 Binding affinity to human STING incubated for 60 mins measured by competitive TR... 34000802
Stimulator of interferon genes protein EC50 = 850.0 nM 6.07 Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expr... 34000802
Stimulator of interferon genes protein EC50 = 860.0 nM 6.07 Agonist activity at human STING expressed in human THP-1 cells expressing IRF in... 37450324
Unchecked EC50 = 1010.0 nM 6.0 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Stimulator of interferon genes protein EC50 = 1370.0 nM 5.86 Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in... 35332774
Unchecked EC50 = 1640.0 nM 5.79 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Stimulator of interferon genes protein EC50 = 3320.0 nM 5.48 Agonist activity at human wild type full length STING expressed in 293T cells in... 36201304
Stimulator of interferon genes protein EC50 = 3660.0 nM 5.44 Agonist activity at STING in human THP1-Dual KI-hSTING-R232 cells assessed as IR... 38784462
Stimulator of interferon genes protein EC50 = 4260.0 nM 5.37 Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase i... 35332774
Stimulator of interferon genes protein EC50 = 4710.0 nM 5.33 Agonist activity at STING in wildtype human THP1-Dual cells assessed as IRF acti... 38784462
Stimulator of interferon genes protein EC50 = 5340.0 nM 5.27 Agonist activity at STING in human THP1-Dual cells assessed as ISG pathway activ... 35963129
Stimulator of interferon genes protein EC50 = 5560.0 nM 5.25 Agonist activity at human STING AQ variant overexpressed in STING knockout human... 37450324
Stimulator of interferon genes protein EC50 = 5830.0 nM 5.23 Agonist activity at human STING HAQ variant overexpressed in STING knockout huma... 37450324

Literature References

PubMed DOI Target Context # Activities
34000802 10.1021/acs.jmedchem.1c00374 Stimulator of interferon genes protein 14
37450324 10.1021/acs.jmedchem.3c00510 Stimulator of interferon genes protein 13
35963129 10.1016/j.ejmech.2022.114627 Stimulator of interferon genes protein 10
35332774 10.1021/acs.jmedchem.1c02197 Stimulator of interferon genes protein 8
34000802 10.1021/acs.jmedchem.1c00374 ADMET 7
37450324 10.1021/acs.jmedchem.3c00510 ADMET 7
36201304 10.1021/acs.jmedchem.2c01305 Unchecked 4
38784462 10.1039/d3md00593c Stimulator of interferon genes protein 4
36201304 10.1021/acs.jmedchem.2c01305 Stimulator of interferon genes protein 3
35963129 10.1016/j.ejmech.2022.114627 B16-F10 2
35963129 10.1016/j.ejmech.2022.114627 ADMET 2
34000802 10.1021/acs.jmedchem.1c00374 Unchecked 1
37360395 10.1039/d3md00061c Stimulator of interferon genes protein 1
37450324 10.1021/acs.jmedchem.3c00510 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine