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Compound Detail

CHEMBL4455431

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(N3CCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455431
Phase Preclinical
Structure Type MOL
InChI Key DPNFZUFLZBZHAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.02
ALogP
5
HBA
2
HBD
91.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O3S
MW 422.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 8300.0 nM 5.08 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes ... 31706668

Literature References

PubMed DOI Target Context # Activities
31706668 10.1016/j.bmcl.2019.126778 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine