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Compound Detail

CHEMBL4203721

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

Basic Information

ChEMBL ID CHEMBL4203721
Phase Preclinical
Structure Type MOL
InChI Key BVSNNDAVVSNURD-TVXVBNPNSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
3.60
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O4
MW 463.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.39

Activity Summary

Ki 2 meas.

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

Data from ChEMBL 36 via Core Engine