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Compound Detail

CHEMBL1256763

NITRALIN
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CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256763
Name NITRALIN
Phase Preclinical
Structure Type MOL
InChI Key UMKANAFDOQQUKE-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.53
ALogP
7
HBA
0
HBD
123.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N3O6S
MW 345.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 13 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.3 5.3067 500.0 12
Cryptosporidium parvum
CHEMBL612855
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 500.0 nM 6.3 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 1600.0 nM 5.8 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 1800.0 nM 5.75 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Toxoplasma gondii IC50 = 2100.0 nM 5.68 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 2100.0 nM 5.68 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 3700.0 nM 5.43 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 4300.0 nM 5.37 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Cryptosporidium parvum IC50 = 4500.0 nM 5.35 Antimicrobial activity against Cryptosporidium parvum by short-term in vitro cul... 20145086
Toxoplasma gondii IC50 = 4900.0 nM 5.31 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 19200.0 nM 4.72 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 23900.0 nM 4.62 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 30300.0 nM 4.52 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086
Toxoplasma gondii IC50 = 31300.0 nM 4.5 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086

Literature References

PubMed DOI Target Context # Activities
20145086 10.1128/aac.01150-09 Toxoplasma gondii 12
20145086 10.1128/aac.01150-09 Cryptosporidium parvum 1

Data from ChEMBL 36 via Core Engine