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Compound Detail

CHEMBL4213366

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CCOC(=O)/C=C/C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213366
Phase Preclinical
Structure Type MOL
InChI Key BLEAMMUVLKJYMK-ARKBFRDHSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.29
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O5
MW 436.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

Ki 2 meas.
EC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 4.1 4.1 79600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 79600.0 nM 4.1 Trypanocidal activity against Trypanosoma cruzi Tulahuen LacZ intracellular amas... 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
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