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Compound Detail

CHEMBL4217658

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N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217658
Phase Preclinical
Structure Type MOL
InChI Key HMFFGYQURGZOPP-SFHVURJKSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.70
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3
MW 363.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

Ki 2 meas. best 5.2
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 6.0 6.0 1000.0 1
Cruzipain
CHEMBL3563
 Ki 5.2 5.2 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 1000.0 nM 6.0 Trypanocidal activity against Trypanosoma cruzi Y intracellular amastigote form ... 34095840
Cruzipain Ki = 6309.57 nM 5.2 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-me... 29054358
Cruzipain Ki = 6309.57 nM 5.2 Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethyl... 34095840

Literature References

PubMed DOI Target Context # Activities
29054358 10.1016/j.bmcl.2017.10.002 Cruzipain 2
34095840 10.1039/d0md00097c Trypanosoma cruzi 2
29054358 10.1016/j.bmcl.2017.10.002 Trypanosoma cruzi 1
29054358 10.1016/j.bmcl.2017.10.002 U2OS 1
34095840 10.1039/d0md00097c Cruzipain 1
34095840 10.1039/d0md00097c LLC-MK2 1
34095840 10.1039/d0md00097c U2OS 1
34095840 10.1039/d0md00097c Unchecked 1

Data from ChEMBL 36 via Core Engine