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Compound Detail

CHEMBL1836612

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CC1=Nc2ccc(Cl)cc2C(c2ccc(Cl)cc2)N1CCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836612
Phase Preclinical
Structure Type MOL
InChI Key VJOLHYVXOROYEL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
5.93
ALogP
3
HBA
0
HBD
18.8
PSA (Ų)
0.63
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 C22H25Cl2N3
MW 402.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanothione reductase
CHEMBL1837
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanothione reductase IC50 = 730.0 nM 6.14 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