Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2031108

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2ccc(C(F)(F)F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031108
Phase Preclinical
Structure Type MOL
InChI Key JKUBZGCOTIXBCQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.98
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F3N2O3
MW 404.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.2 5.17 6370.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 6370.0 nM 5.2 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... 22376072
Trypanosoma brucei brucei IC50 = 7310.0 nM 5.14 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... 22376072

Literature References

PubMed DOI Target Context # Activities
22376072 10.1021/jm101439s Trypanosoma brucei brucei 2
22376072 10.1021/jm101439s Unchecked 1
22376072 10.1021/jm101439s ADMET 1

Data from ChEMBL 36 via Core Engine