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Compound Detail

CHEMBL400522

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N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400522
Phase Preclinical
Structure Type MOL
InChI Key QTENGKOQSSJELW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.8
MW (Da)
5.03
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClF3N6
MW 442.83
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 340.0 nM 6.47 Antitrypanosomal activity against Trypanosoma brucei 18173229

Literature References

PubMed DOI Target Context # Activities
18173229 10.1021/jm070760l Cathepsin B-like cysteine protease 1
18173229 10.1021/jm070760l Trypanosoma brucei 1
18173229 10.1021/jm070760l Procathepsin L 1
18173229 10.1021/jm070760l Cathepsin B 1

Data from ChEMBL 36 via Core Engine