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Compound Detail

CHEMBL1277432

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1277432
Phase Preclinical
Structure Type MOL
InChI Key NHILUXLDLNWQLL-VXKWHMMOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.64
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.55
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 C24H30N2O4
MW 410.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 7.775 1.4 2
Plasmodium falciparum
CHEMBL364
 IC50 7.57 7.57 27.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Inhibition of Plasmodium falciparum recombinant falcipain-2 20979352
Plasmodium falciparum IC50 = 27.1 nM 7.57 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 20979352
Unchecked IC50 = 198.9 nM 6.7 Inhibition of Plasmodium falciparum recombinant falcipain-3 20979352

Literature References

PubMed DOI Target Context # Activities
20979352 10.1021/jm1009567 Unchecked 2
20979352 10.1021/jm1009567 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine