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Compound Detail

CHEMBL5189981

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc(-c7ccc8ccccc8c7)cc6)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 CHEMBL5189981
Phase Preclinical
Structure Type MOL
InChI Key GFAYSQUXBCIDJM-NXVDNDCWSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

875.7
MW (Da)
2.75
ALogP
19
HBA
7
HBD
316.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H35N9O13P2
MW 875.69
Aromatic Rings 7
Heavy Atoms 61
NP-Likeness 0.43

Activity Summary

EC50 9 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.5 6.505 32.0 2
Unchecked
CHEMBL612545
 EC50 6.88 5.8586 132.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 32.0 nM 7.5 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 132.0 nM 6.88 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 160.0 nM 6.8 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 950.0 nM 6.02 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 1000.0 nM 6.0 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 1770.0 nM 5.75 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Stimulator of interferon genes protein EC50 = 3060.0 nM 5.51 Agonist activity at human wild type full length STING expressed in 293T cells in... 36201304
Unchecked EC50 = 5090.0 nM 5.29 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 53860.0 nM 4.27 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