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Compound Detail

CHEMBL5420328

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CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420328
Phase Preclinical
Structure Type MOL
InChI Key VYFDUHJUWBUZCC-XIGDBQDCSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

590.8
MW (Da)
4.62
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N4O4S
MW 590.79
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.54

Activity Summary

IC50 7 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.74 9.662 0.2 5
Falcipain 2
CHEMBL5800
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.18 nM 9.74 Antiplasmodial activity against Plasmodium falciparum ItG 36996716
Plasmodium falciparum IC50 = 0.19 nM 9.72 Antiplasmodial activity against Plasmodium falciparum HB3 36996716
Plasmodium falciparum IC50 = 0.2 nM 9.7 Antiplasmodial activity against Plasmodium falciparum W2 36996716
Plasmodium falciparum IC50 = 0.22 nM 9.66 Antiplasmodial activity against Plasmodium falciparum D6 36996716
Plasmodium falciparum IC50 = 0.32 nM 9.49 Antiplasmodial activity against Plasmodium falciparum Dd2 36996716
Falcipain 2 IC50 = 2.0 nM 8.7 Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Ar... 36996716
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Plasmodium vinckei extracts VP-2 using Z-phe-Arg-AMC as substrate ... 36996716

Literature References

PubMed DOI Target Context # Activities
36996716 10.1016/j.ejmech.2023.115299 Plasmodium falciparum 5
36996716 10.1016/j.ejmech.2023.115299 Falcipain 2 1
36996716 10.1016/j.ejmech.2023.115299 Unchecked 1
36996716 10.1016/j.ejmech.2023.115299 Plasmodium vinckei 1

Data from ChEMBL 36 via Core Engine