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Compound Detail

CHEMBL1229884

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

Basic Information

ChEMBL ID CHEMBL1229884
Phase Preclinical
Structure Type MOL
InChI Key PDXMFTWFFKBFIN-XPWFQUROSA-N
2
Targets
12
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

658.4
MW (Da)
-1.63
ALogP
20
HBA
6
HBD
309.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24N10O12P2
MW 658.42
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.63

Activity Summary

EC50 10 meas. best 7.29
Kd 1 meas. best 5.85
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.29 6.3622 51.3 9
Unchecked
CHEMBL612545
 Ki 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 Kd 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 EC50 5.15 5.15 7090.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Bacillus subtilis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 51.3 nM 7.29 Agonist activity at STING (unknown origin) 35671593
Stimulator of interferon genes protein EC50 = 170.0 nM 6.77 Activation of human STING QA mutant expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 190.0 nM 6.72 Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 200.0 nM 6.7 Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... 31715099
Stimulator of interferon genes protein EC50 = 200.0 nM 6.7 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 31715099
Stimulator of interferon genes protein EC50 = 260.0 nM 6.58 Activation of wild-type human STING expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 300.0 nM 6.52 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Unchecked Ki = 700.0 nM 6.16 Non-competitive inhibition of pyruvate carboxylase (unknown origin) 34931827
Unchecked Kd = 1400.0 nM 5.85 Binding affinity to anemone STING 32206239
Stimulator of interferon genes protein EC50 = 7100.0 nM 5.15 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Unchecked EC50 = 7090.0 nM 5.15 Activation of human STING Q mutant expressed in digitonin treated HEK293T cells ... 34019405
Stimulator of interferon genes protein EC50 = 14900.0 nM 4.83 Activation of recombinant human wild-type STING expressed in 293T cells incubate... 31715099

Literature References

PubMed DOI Target Context # Activities
31715099 10.1021/acs.jmedchem.9b01062 Stimulator of interferon genes protein 11
34019405 10.1021/acs.jmedchem.1c00301 Stimulator of interferon genes protein 3
28559057 10.1016/j.bmc.2017.05.042 Unchecked 2
31715099 10.1021/acs.jmedchem.9b01062 Unchecked 2
34019405 10.1021/acs.jmedchem.1c00301 Unchecked 2
32206239 10.1039/C8MD00555A Unchecked 1
34931827 10.1021/acs.jmedchem.1c01605 Unchecked 1
35671593 10.1016/j.ejmech.2022.114482 Stimulator of interferon genes protein 1

Data from ChEMBL 36 via Core Engine