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Compound Detail

CHEMBL1836373

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CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836373
Phase Preclinical
Structure Type MOL
InChI Key QNVQTTHRZMNVDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.3
MW (Da)
6.65
ALogP
2
HBA
0
HBD
15.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl2N2
MW 381.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanothione reductase
CHEMBL1837
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanothione reductase IC50 = 2200.0 nM 5.66 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