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Compound Detail

CHEMBL2448726

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CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cc(-c3ccccc3)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448726
Phase Preclinical
Structure Type MOL
InChI Key MRIBKYPLCHHHKJ-WGOQTCKBSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.22
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O2S
MW 416.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.85

Activity Summary

IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.96 7.8275 11.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 11.0 nM 7.96 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 14.0 nM 7.85 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 15.0 nM 7.82 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 21.0 nM 7.68 DNDI: Chagas in Vitro -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2448688 Trypanosoma cruzi 10
- 10.6019/CHEMBL2448688 L6 2

Data from ChEMBL 36 via Core Engine