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Compound Detail

CHEMBL4776666

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Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776666
Phase Preclinical
Structure Type MOL
InChI Key SBNULQXUGGEMOY-XPWFQUROSA-N
2
Targets
13
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

659.4
MW (Da)
-1.51
ALogP
20
HBA
6
HBD
303.9
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 C20H23N9O13P2
MW 659.40
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.62

Activity Summary

EC50 10 meas. best 7.21
IC50 3 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 8.14 7.42 7.2 2
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 8.11 8.11 7.7 1
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.21 5.1871 62.0 7
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 6.75 5.65 180.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.385 hr Penicillium citrinum

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 7.2 nM 8.14 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein IC50 = 7.7 nM 8.11 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 62.0 nM 7.21 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 180.0 nM 6.75 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein IC50 = 200.0 nM 6.7 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 5100.0 nM 5.29 Activation of STING in human THP-1-Dual cells assessed as induction of type I IF... 27783523
Stimulator of interferon genes protein EC50 = 6400.0 nM 5.19 Activation of STING in human blood assessed as induction of type I IFNs incubate... 27783523
Stimulator of interferon genes protein EC50 = 6800.0 nM 5.17 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 7500.0 nM 5.12 Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ... 35108011
Stimulator of interferon genes protein EC50 = 8400.0 nM 5.08 Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I... 27783523
Stimulator of interferon genes protein EC50 = 15900.0 nM 4.8 Activation of STING in human THP-1-Dual cells assessed as induction of type I IF... 27783523
Stimulator of interferon genes protein EC50 = 37000.0 nM 4.43 Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti... 35108011
Stimulator of interferon genes protein EC50 = 60000.0 nM 4.22 Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporte... 35108011

Literature References

PubMed DOI Target Context # Activities
35108011 10.1021/acs.jmedchem.1c01986 Stimulator of interferon genes protein 12
27783523 10.1021/acs.jmedchem.6b01300 Stimulator of interferon genes protein 8
35108011 10.1021/acs.jmedchem.1c01986 ADMET 5
27783523 10.1021/acs.jmedchem.6b01300 Unchecked 2
27783523 10.1021/acs.jmedchem.6b01300 Nuclease P1 1

Data from ChEMBL 36 via Core Engine