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Compound Detail

CHEMBL4747490

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CON(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747490
Phase Preclinical
Structure Type MOL
InChI Key GYOJUOSHHRKIES-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
1.66
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O5
MW 399.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain Ki = 100000.0 nM 4.0 Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethyl... 34095840

Literature References

PubMed DOI Target Context # Activities
34095840 10.1039/d0md00097c Trypanosoma cruzi 2
34095840 10.1039/d0md00097c Cruzipain 1
34095840 10.1039/d0md00097c LLC-MK2 1
34095840 10.1039/d0md00097c U2OS 1

Data from ChEMBL 36 via Core Engine