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Compound Detail

CHEMBL4877896

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O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877896
Phase Preclinical
Structure Type MOL
InChI Key XNQJJIVNDZHRJJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.26
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N3O4S
MW 405.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 IC50 5.75 5.135 1800.0 2
Cruzipain
CHEMBL3563
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain IC50 = 1800.0 nM 5.75 Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substra... 33992862
Cruzipain IC50 = 6300.0 nM 5.2 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... 33992862
Rhodesain IC50 = 30000.0 nM 4.52 Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substra... 33992862

Literature References

PubMed DOI Target Context # Activities
33992862 10.1016/j.bmc.2021.116213 Rhodesain 6
33992862 10.1016/j.bmc.2021.116213 Cruzipain 2

Data from ChEMBL 36 via Core Engine