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Compound Detail

CHEMBL4514540

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N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@H](c2cccc(Cl)c2)C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514540
Phase Preclinical
Structure Type MOL
InChI Key DCAAPPQAAPSMIP-ZWKOTPCHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
4.32
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.70
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 C21H19ClF3N3O
MW 421.85
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

Ki 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 6.13 5.815 745.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 745.68 nM 6.13 Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-P... 31561938
Cruzipain Ki = 3162.28 nM 5.5 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