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Compound Detail

CHEMBL259750

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[Cl-].c1ccc(Nc2n[n+](-c3ccccc3)c(CCc3ccc4c(c3)OCO4)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259750
Phase Preclinical
Structure Type MOL
InChI Key AERYORJVUUQIFP-UHFFFAOYSA-M
Parent Compound CHEMBL1182670
Active Moiety CHEMBL1182670
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.68
ALogP
5
HBA
1
HBD
47.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3O2S
MW 437.95
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.08 4.08 83420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 83420.0 nM 4.08 Antiparasitic activity against Trypanosoma cruzi Y epimastigote 18226906

Literature References

PubMed DOI Target Context # Activities
18226906 10.1016/j.bmc.2007.12.049 Trypanosoma cruzi 2
18226906 10.1016/j.bmc.2007.12.049 ADMET 1

Data from ChEMBL 36 via Core Engine