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Compound Detail

CHEMBL261812

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CC(C)(C)OC(=O)NCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261812
Phase Preclinical
Structure Type MOL
InChI Key DGWQNNRKQFAEDT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
3.38
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17Cl2N3O5S
MW 422.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 95000.0 nM 4.02 Inhibition of cruzain 18333608

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine