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Compound Detail

CHEMBL5180332

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180332
Phase Preclinical
Structure Type MOL
InChI Key DYXDZAPYYVTZPR-RTZOWOBBSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

749.5
MW (Da)
-0.07
ALogP
19
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 C27H29N9O13P2
MW 749.53
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness 0.47

Activity Summary

EC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 EC50 6.55 5.3643 280.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 110.0 nM 6.96 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 280.0 nM 6.55 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 367.0 nM 6.43 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 4480.0 nM 5.35 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 6920.0 nM 5.16 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 10370.0 nM 4.98 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 12560.0 nM 4.9 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 65770.0 nM 4.18 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