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Compound Detail

CHEMBL283078

THIOGUANOSINE
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Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283078
Name THIOGUANOSINE
Phase Preclinical
Structure Type MOL
InChI Key OTDJAMXESTUWLO-UUOKFMHZSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
-1.32
ALogP
9
HBA
5
HBD
142.4
PSA (Ų)
0.43
QED
0
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 C10H13N5O4S
MW 299.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.01

Activity Summary

IC50 5 meas. best 6.11
EC50 3 meas. best 6.46
Ki 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 EC50 6.46 6.46 350.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 6.11 5.2433 780.0 3
K562
CHEMBL385
 EC50 5.89 5.89 1300.0 1
Bacillus anthracis
CHEMBL613904
 IC50 5.4 5.4 4000.0 1
HEK-293T
CHEMBL3706568
 EC50 5.33 5.33 4700.0 1
Bacillus anthracis
CHEMBL613904
 Ki 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 EC50 = 350.0 nM 6.46 Antiproliferative activity against human THP-1 cells with low HGPRT expression i... 36374020
SARS-CoV-2 IC50 = 780.0 nM 6.11 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
K562 EC50 = 1300.0 nM 5.89 Antiproliferative activity against human K562 cells with low HGPRT expression in... 36374020
Bacillus anthracis IC50 = 4000.0 nM 5.4 Antibacterial activity against Bacillus anthracis Sterne 34F2 infected in mouse ... 20921305
HEK-293T EC50 = 4700.0 nM 5.33 Antiproliferative activity against HEK293T cells with high HGPRT expression incu... 36374020
SARS-CoV-2 IC50 = 15590.0 nM 4.81 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 15590.0 nM 4.81 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Bacillus anthracis Ki = 98000.0 nM 4.01 Inhibition of inosine and alanine-induced germination of Bacillus anthracis Ster... 17296608

Literature References

PubMed DOI Target Context # Activities
20921305 10.1128/aac.01029-10 Bacillus anthracis 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
36374020 10.1021/acs.jmedchem.2c01010 Unchecked 3
17296608 10.1074/jbc.m611432200 Bacillus anthracis 3
2296010 10.1021/jm00163a020 L1210 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 2
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 2
- 10.21203/rs.3.rs-23951/v1 Caco-2 1
- 10.21203/rs.3.rs-23951/v1 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
20921305 10.1128/aac.01029-10 J774.A1 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
7086819 10.1021/jm00343a007 Eimeria tenella 1
36374020 10.1021/acs.jmedchem.2c01010 HEK-293T 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine