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Compound Detail

CHEMBL4552089

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Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552089
Phase Preclinical
Structure Type MOL
InChI Key KHPSNOLQNDOWJF-XPWFQUROSA-N
3
Targets
10
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

659.4
MW (Da)
-1.92
ALogP
19
HBA
6
HBD
303.6
PSA (Ų)
0.13
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N9O13P2
MW 659.40
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.68

Activity Summary

EC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 8.0 6.1763 10.0 8
Unchecked
CHEMBL612545
 EC50 7.4 7.4 40.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 5.21 5.21 6100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1183 hr Penicillium citrinum

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 10.0 nM 8.0 Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... 31715099
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of recombinant human wild-type STING expressed in 293T cells measured... 31715099
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... 31715099
Unchecked EC50 = 40.0 nM 7.4 Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... 31715099
Stimulator of interferon genes protein EC50 = 6100.0 nM 5.21 Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I... 27783523
Stimulator of interferon genes protein EC50 = 12500.0 nM 4.9 Activation of STING in human THP-1-Dual cells assessed as induction of type I IF... 27783523
Stimulator of interferon genes protein EC50 = 15500.0 nM 4.81 Activation of STING in human blood assessed as induction of type I IFNs incubate... 27783523
Stimulator of interferon genes protein EC50 = 29900.0 nM 4.52 Activation of recombinant human wild-type STING expressed in 293T cells incubate... 31715099
Stimulator of interferon genes protein EC50 = 54300.0 nM 4.26 Activation of STING in human THP-1-Dual cells assessed as induction of type I IF... 27783523

Literature References

PubMed DOI Target Context # Activities
31715099 10.1021/acs.jmedchem.9b01062 Stimulator of interferon genes protein 14
27783523 10.1021/acs.jmedchem.6b01300 Stimulator of interferon genes protein 8
31715099 10.1021/acs.jmedchem.9b01062 Unchecked 3
31715099 10.1021/acs.jmedchem.9b01062 Monocyte 1
27783523 10.1021/acs.jmedchem.6b01300 Unchecked 1
27783523 10.1021/acs.jmedchem.6b01300 Nuclease P1 1

Data from ChEMBL 36 via Core Engine