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Compound Detail

CHEMBL4448813

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Cc1ncccc1NC(=O)c1ccc(CNS(=O)(=O)c2ccc(N3CCN(C)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448813
Phase Preclinical
Structure Type MOL
InChI Key WJBBBFAIQAQIIG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
2.87
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.54
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 C25H29N5O3S
MW 479.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 65000.0 nM 4.19 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes ... 31706668

Literature References

PubMed DOI Target Context # Activities
31706668 10.1016/j.bmcl.2019.126778 Sterol 14-alpha demethylase 2
31706668 10.1016/j.bmcl.2019.126778 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine