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

CHEMBL4582238

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
COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582238
Phase Preclinical
Structure Type MOL
InChI Key YAQFGUSAMGFXMD-RBUKOAKNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.67
ALogP
4
HBA
2
HBD
74.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N3O2
MW 417.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

Ki 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 6.39 5.745 405.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 405.84 nM 6.39 Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-P... 31561938
Cruzipain Ki = 7943.28 nM 5.1 Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin... 31561938

Literature References

PubMed DOI Target Context # Activities
31561938 10.1016/j.bmc.2019.115083 Cruzipain 3
31561938 10.1016/j.bmc.2019.115083 No relevant target 1
31561938 10.1016/j.bmc.2019.115083 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine