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Compound Detail

CHEMBL5208206

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccs6)c6c(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 CHEMBL5208206
Phase Preclinical
Structure Type MOL
InChI Key QBCRTYZRDKHDQX-KRSQEUQLSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

755.6
MW (Da)
-0.01
ALogP
20
HBA
7
HBD
316.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N9O13P2S
MW 755.56
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness 0.33

Activity Summary

EC50 9 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.55 6.055 28.0 2
Unchecked
CHEMBL612545
 EC50 6.76 6.0171 174.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 28.0 nM 7.55 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 174.0 nM 6.76 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 184.0 nM 6.74 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 647.0 nM 6.19 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 1850.0 nM 5.73 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 2600.0 nM 5.58 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 2660.0 nM 5.58 Induction of TNFalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 2880.0 nM 5.54 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Stimulator of interferon genes protein EC50 = 27300.0 nM 4.56 Agonist activity at human wild type full length STING expressed in 293T cells in... 36201304

Literature References

PubMed DOI Target Context # Activities
36201304 10.1021/acs.jmedchem.2c01305 Unchecked 8
36201304 10.1021/acs.jmedchem.2c01305 Stimulator of interferon genes protein 3

Data from ChEMBL 36 via Core Engine