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Compound Detail

CHEMBL259139

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O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259139
Phase Preclinical
Structure Type MOL
InChI Key ANMVGOIPBGNMHQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.2
MW (Da)
3.11
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Cl2NO4
MW 352.17
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 73000.0 nM 4.14 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