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Compound Detail

CHEMBL5425654

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CCOC(=O)c1ccc(N/C=C2/SC(=O)N(C(Cc3ccccc3)C(=O)OCC)C2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425654
Phase Preclinical
Structure Type MOL
InChI Key NQPVEXRILLVRGD-HMMYKYKNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.79
ALogP
8
HBA
1
HBD
84.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O5S2
MW 484.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei gambiense
CHEMBL613768
 IC50 7.57 7.57 27.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei gambiense IC50 = 27.0 nM 7.57 Antitrypanosomal activity against bloodstream Trypanosoma brucei gambiense asses... 36493616
Trypanosoma brucei IC50 = 91.0 nM 7.04 Antitrypanosomal activity against bloodstream Trypanosoma brucei assessed as par... 36493616

Literature References

PubMed DOI Target Context # Activities
36493616 10.1016/j.ejmech.2022.115002 ADMET 2
36493616 10.1016/j.ejmech.2022.115002 Trypanosoma brucei 1
36493616 10.1016/j.ejmech.2022.115002 Trypanosoma brucei gambiense 1

Data from ChEMBL 36 via Core Engine