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Compound Detail

CHEMBL5398692

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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398692
Phase Preclinical
Structure Type MOL
InChI Key DKMMRKMNRYVVBC-OALUTQOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.10
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32FN3O4
MW 421.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 9.38 9.38 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 0.42 nM 9.38 Inhibition of Plasmodium falciparum trophozite extracts FP-2 36996716

Literature References

PubMed DOI Target Context # Activities
36996716 10.1016/j.ejmech.2023.115299 Falcipain 2 1

Data from ChEMBL 36 via Core Engine