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Compound Detail

CHEMBL5564036

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O=C(NC/C=C/S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564036
Phase Preclinical
Structure Type MOL
InChI Key AMSWBFQWJWQZKF-ONNFQVAWSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
1.91
ALogP
6
HBA
1
HBD
119.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O6S
MW 336.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

EC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 6.7 6.7 200.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.01 6.01 980.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 5.75 5.75 1770.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus
T1/2 0.2165 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei gambiense EC50 = 200.0 nM 6.7 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei gambie... 37984297
Trypanosoma brucei brucei EC50 = 980.0 nM 6.01 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... 37984297
Trypanosoma brucei rhodesiense EC50 = 1770.0 nM 5.75 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 37984297

Literature References

PubMed DOI Target Context # Activities
37984297 10.1016/j.ejmech.2023.115954 ADMET 5
37984297 10.1016/j.ejmech.2023.115954 Trypanosoma brucei brucei 1
37984297 10.1016/j.ejmech.2023.115954 Trypanosoma brucei gambiense 1
37984297 10.1016/j.ejmech.2023.115954 Trypanosoma brucei rhodesiense 1
37984297 10.1016/j.ejmech.2023.115954 HepG2 1
37984297 10.1016/j.ejmech.2023.115954 Unchecked 1

Data from ChEMBL 36 via Core Engine