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Compound Detail

CHEMBL4578891

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CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578891
Phase Preclinical
Structure Type MOL
InChI Key HSDLXMXANDTTHN-PMACEKPBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.08
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.76
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 C22H25N3O2
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

Ki 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 7.3 7.3 50.1 1
Procathepsin L
CHEMBL3837
 Ki 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 50.12 nM 7.3 Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin... 31561938
Procathepsin L Ki = 63.1 nM 7.2 Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma... 31561938

Literature References

PubMed DOI Target Context # Activities
31561938 10.1016/j.bmc.2019.115083 Cruzipain 1
31561938 10.1016/j.bmc.2019.115083 Procathepsin L 1
31561938 10.1016/j.bmc.2019.115083 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine