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Compound Detail

CHEMBL4471896

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CC(C)C[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471896
Phase Preclinical
Structure Type MOL
InChI Key UXYWRPKODJHGIP-LSDHHAIUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.47
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22F3N3O
MW 353.39
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.82

Activity Summary

Ki 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 6.84 6.77 143.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 142.99 nM 6.84 Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-P... 31561938
Cruzipain Ki = 199.53 nM 6.7 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