Compound Detail

CHEMBL1277524

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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277524
Phase	Preclinical
Structure Type	MOL
InChI Key	XNRCJIGMJOWOAZ-OALUTQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

1.76

ALogP

HBA

HBD

87.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.03	8.03	9.3	2
Unchecked CHEMBL612545	IC50	7.79	7.4167	16.3	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	9.3	nM	8.03	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	20979352
Plasmodium falciparum	IC50	=	9.3	nM	8.03	Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o...	25913864
Unchecked	IC50	=	16.3	nM	7.79	Inhibition of Plasmodium falciparum recombinant falcipain-2	20979352
Unchecked	IC50	=	16.3	nM	7.79	Inhibition of Plasmodium falciparum FP2	25913864
Unchecked	IC50	=	214.6	nM	6.67	Inhibition of Plasmodium falciparum recombinant falcipain-3	20979352

PubMed	DOI	Target Context	# Activities
20979352	10.1021/jm1009567	Unchecked	2
20979352	10.1021/jm1009567	Plasmodium falciparum	1
25913864	10.1016/j.bmc.2015.04.017	Plasmodium falciparum	1
25913864	10.1016/j.bmc.2015.04.017	Unchecked	1

Data from ChEMBL 36 via Core Engine