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Compound Detail

CHEMBL1836383

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CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836383
Phase Preclinical
Structure Type MOL
InChI Key PUYHZXXYOZRDFL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
5.32
ALogP
4
HBA
1
HBD
53.9
PSA (Ų)
0.76
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN3O2
MW 399.92
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanothione reductase
CHEMBL1837
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanothione reductase IC50 = 2600.0 nM 5.58 Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei... 21851087

Literature References

PubMed DOI Target Context # Activities
21851087 10.1021/jm200312v Trypanothione reductase 1

Data from ChEMBL 36 via Core Engine