Compound Detail

CHEMBL4527228

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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4527228
Phase	Preclinical
Structure Type	MOL
InChI Key	MYBQTYSQFDGLAZ-NBUQDPKPSA-N
Parent Compound	CHEMBL4595223
Active Moiety	CHEMBL4595223

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

731.0

MW (Da)

4.37

ALogP

HBA

HBD

152.9

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.23	6.96	59.0	2
Falcipain 2 CHEMBL5800	IC50	6.81	6.81	156.0	1
Cysteine protease falcipain-3 CHEMBL1697661	IC50	6.32	6.32	480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	59.0	nM	7.23	Antimalarial activity against synchronized ring stage CQ-resistant Plasmodium fa...	31062592
Falcipain 2	IC50	=	156.0	nM	6.81	Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 resid...	31062592
Plasmodium falciparum	IC50	=	205.0	nM	6.69	Antimalarial activity against synchronized ring stage CQ-sensitive Plasmodium fa...	31062592
Cysteine protease falcipain-3	IC50	=	480.0	nM	6.32	Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residu...	31062592

PubMed	DOI	Target Context	# Activities
31062592	10.1021/acs.jmedchem.9b00504	Plasmodium falciparum	2
31062592	10.1021/acs.jmedchem.9b00504	Cysteine protease falcipain-3	1
31062592	10.1021/acs.jmedchem.9b00504	Falcipain 2	1

Data from ChEMBL 36 via Core Engine