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Compound Detail

CHEMBL3401730

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CCN(CC)CC(=O)Nc1ncc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401730
Phase Preclinical
Structure Type MOL
InChI Key JTXPHSHWTXZOMK-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.33
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N4O3S
MW 258.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -2.72

Activity Summary

IC50 3 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 6.91 6.91 122.0 2
Trichomonas vaginalis
CHEMBL612884
 IC50 5.65 5.65 2247.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Giardia intestinalis IC50 = 122.0 nM 6.91 Giardicidal activity against Giardia intestinalis IMSS:0696:1 compound treated f... 25801157
Giardia intestinalis IC50 = 123.03 nM 6.91 Giardicidal activity against Giardia intestinalis IMSS:0696:1 compound treated f... 25801157
Trichomonas vaginalis IC50 = 2247.0 nM 5.65 Trichomonicidal activity against Trichomonas vaginalis GT3 compound treated for ... 25801157

Literature References

PubMed DOI Target Context # Activities
25801157 10.1016/j.bmc.2015.02.059 Giardia intestinalis 4
25801157 10.1016/j.bmc.2015.02.059 Unchecked 3
25801157 10.1016/j.bmc.2015.02.059 Trichomonas vaginalis 1
25801157 10.1016/j.bmc.2015.02.059 Vero 1

Data from ChEMBL 36 via Core Engine