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Compound Detail

CHEMBL5188233

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N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188233
Phase Preclinical
Structure Type MOL
InChI Key NBYYRZCTOHQDEA-PHLQUYMBSA-N
Parent Compound CHEMBL5095200
Active Moiety CHEMBL5095200
2
Targets
6
Activities
3
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

710.5
MW (Da)
1.49
ALogP
18
HBA
5
HBD
248.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28F2N12O9P2S2
MW 744.60
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.25

Activity Summary

Kd 3 meas. best 10.7
EC50 2 meas. best 6.16
IC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523311
 Kd 10.7 10.7 0.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 10.22 9.375 0.1 2
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 8.96 8.96 1.1 1
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 6.16 6.16 690.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 6.09 6.09 810.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08 hr Homo sapiens
T1/2 31.0 hr Homo sapiens
T1/2 120.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein Kd = 0.02 nM 10.7 Binding affinity to wild type mouse STING assessed as dissociation constant by S... 35332774
Stimulator of interferon genes protein Kd = 0.06 nM 10.22 Binding affinity to human STING HAQ variant assessed as dissociation constant by... 35332774
Stimulator of interferon genes protein IC50 = 1.1 nM 8.96 Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubat... 35332774
Stimulator of interferon genes protein Kd = 2.95 nM 8.53 Binding affinity to wild type human STING assessed as dissociation constant by S... 35332774
Stimulator of interferon genes protein EC50 = 690.0 nM 6.16 Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in... 35332774
Stimulator of interferon genes protein EC50 = 810.0 nM 6.09 Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase i... 35332774

Literature References

PubMed DOI Target Context # Activities
35332774 10.1021/acs.jmedchem.1c02197 Stimulator of interferon genes protein 14
35332774 10.1021/acs.jmedchem.1c02197 Mus musculus 10
35332774 10.1021/acs.jmedchem.1c02197 MC-38 5
35332774 10.1021/acs.jmedchem.1c02197 ADMET 5
35332774 10.1021/acs.jmedchem.1c02197 B16-F10 1

Data from ChEMBL 36 via Core Engine