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Compound Detail

CHEMBL5573874

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CNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573874
Phase Preclinical
Structure Type MOL
InChI Key NSVGSRYXARWTBS-MARXPDLDSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.69
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O4S
MW 373.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.78

Activity Summary

EC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 7.52 7.52 30.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 7.4 7.4 40.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus
T1/2 0.3248 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei gambiense EC50 = 30.0 nM 7.52 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei gambie... 37984297
Trypanosoma brucei rhodesiense EC50 = 40.0 nM 7.4 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 37984297
Trypanosoma brucei brucei EC50 = 180.0 nM 6.75 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... 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