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Compound Detail

CHEMBL388931

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CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388931
Phase Preclinical
Structure Type MOL
InChI Key ZDRFDHHANOYUTE-IOSLPCCCSA-N
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-0.84
ALogP
9
HBA
3
HBD
113.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O4S
MW 298.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.75

Activity Summary

IC50 3 meas. best 5.64
Kd 1 meas. best 4.9
Ki 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL4523271
 IC50 5.64 5.64 2300.0 1
Purine nucleoside phosphorylase
CHEMBL1169594
 Kd 4.9 4.9 12589.2 1
Bacillus anthracis
CHEMBL613904
 Ki 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 2300.0 nM 5.64 Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacter... 31002508
Purine nucleoside phosphorylase Kd = 12589.25 nM 4.9 Binding affinity to Mycobacterium tuberculosis purine nucleoside phosphorylase b... 20570524
Bacillus anthracis Ki = 31000.0 nM 4.51 Inhibition of inosine and alanine-induced germination of Bacillus anthracis Ster... 17296608

Literature References

PubMed DOI Target Context # Activities
7143371 10.1021/jm00353a012 Vero 3
3862866 10.1021/jm00148a018 Erythroleukemia cell line 3
6092635 10.1021/jm00377a007 Vaccinia virus 2
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 2
10956200 10.1021/jm0000822 No relevant target 2
31599155 10.1021/acs.jnatprod.9b00251 Vero 2
20921305 10.1128/aac.01029-10 Bacillus anthracis 2
17296608 10.1074/jbc.m611432200 Bacillus anthracis 2
31002508 10.1021/acs.jmedchem.9b00020 Adenosine kinase 1
31599155 10.1021/acs.jnatprod.9b00251 Zika virus 1
20921305 10.1128/aac.01029-10 J774.A1 1
20570524 10.1016/j.bmc.2010.05.009 Purine nucleoside phosphorylase 1
18289860 10.1016/j.bmc.2008.01.044 Equilibrative nucleoside transporter 1 1
17336519 10.1016/j.bmcl.2007.02.026 SARS-CoV 1
7086819 10.1021/jm00343a007 Eimeria tenella 1
2539476 10.1021/jm00124a005 Human adenovirus 2 1
2539476 10.1021/jm00124a005 Human alphaherpesvirus 2 1
2539476 10.1021/jm00124a005 Human rhinovirus 1A 1
2539476 10.1021/jm00124a005 Human respirovirus 3 1
11448232 10.1021/jm0100990 No relevant target 1

Data from ChEMBL 36 via Core Engine