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Compound Detail

CHEMBL5176230

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccc7c6oc6ccccc67)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 CHEMBL5176230
Phase Preclinical
Structure Type MOL
InChI Key JCSILUXBZPSGBQ-ZLUZWUJJSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

839.6
MW (Da)
1.83
ALogP
20
HBA
7
HBD
329.9
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 C33H31N9O14P2
MW 839.61
Aromatic Rings 7
Heavy Atoms 58
NP-Likeness 0.55

Activity Summary

EC50 9 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 6.43 5.575 367.0 2
Unchecked
CHEMBL612545
 EC50 6.3 5.1971 503.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 367.0 nM 6.43 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 503.0 nM 6.3 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 869.0 nM 6.06 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 5630.0 nM 5.25 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 7070.0 nM 5.15 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 8970.0 nM 5.05 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Stimulator of interferon genes protein EC50 = 19100.0 nM 4.72 Agonist activity at human wild type full length STING expressed in 293T cells in... 36201304
Unchecked EC50 = 26980.0 nM 4.57 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 99700.0 nM 4.0 Induction of TNFalpha secretion in human PBMC incubated for 16 hrs 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