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Compound Detail

CHEMBL5631465

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

Basic Information

ChEMBL ID CHEMBL5631465
Phase Preclinical
Structure Type MOL
InChI Key ZKWIHCLAWIBCNH-KAVVHKOKSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

658.4
MW (Da)
0.90
ALogP
17
HBA
4
HBD
260.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F2N10O9P2
MW 658.41
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.58

Activity Summary

EC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.52 6.0783 30.0 6
Unchecked
CHEMBL612545
 EC50 4.92 4.4933 11950.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -p... 37567057
Stimulator of interferon genes protein EC50 = 100.0 nM 7.0 Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in ... 37567057
Stimulator of interferon genes protein EC50 = 100.0 nM 7.0 Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digit... 37567057
Stimulator of interferon genes protein EC50 = 1050.0 nM 5.98 Agonist activity at STING R293Q mutant (unknown origin) expressed in digitonin -... 37567057
Unchecked EC50 = 11950.0 nM 4.92 Agonist activity at STING R232H mutant (unknown origin) expressed in digitonin -... 37567057
Stimulator of interferon genes protein EC50 = 21550.0 nM 4.67 Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells ... 37567057
Unchecked EC50 = 36000.0 nM 4.44 Induction of cytokine production in human PBMC cells assessed as IFN-gamma level... 37567057
Stimulator of interferon genes protein EC50 = 50140.0 nM 4.3 Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells ... 37567057
Unchecked EC50 = 76000.0 nM 4.12 Induction of cytokine production in human PBMC cells assessed as TNF-alpha level... 37567057

Literature References

PubMed DOI Target Context # Activities
37567057 10.1016/j.ejmech.2023.115685 Stimulator of interferon genes protein 8
37567057 10.1016/j.ejmech.2023.115685 Unchecked 4
37567057 10.1016/j.ejmech.2023.115685 ADMET 4
37567057 10.1016/j.ejmech.2023.115685 4T1 1

Data from ChEMBL 36 via Core Engine