Compound Detail

CHEMBL408744

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Cc1ccc(-c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL408744
Phase	Preclinical
Structure Type	MOL
InChI Key	MJKDRJABBJYCNP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.2

MW (Da)

6.47

ALogP

HBA

HBD

29.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.54

IC50 2 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Enoyl-acyl-carrier protein reductase CHEMBL4150	IC50	6.72	6.72	190.0	2
Plasmodium falciparum CHEMBL364	EC50	5.54	5.455	2900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Enoyl-acyl-carrier protein reductase	IC50	=	190.0	nM	6.72	Inhibition of Plasmodium falciparum ENR	17567585
Enoyl-acyl-carrier protein reductase	IC50	=	190.0	nM	6.72	Inhibition of Plasmodium falciparum enoyl-acyl carrier protein reductase	19217192
Plasmodium falciparum	EC50	=	2900.0	nM	5.54	Antimalarial activity against Plasmodium falciparum 3D7 by reduced [3H]hypoxanth...	17567585
Plasmodium falciparum	EC50	=	4300.0	nM	5.37	Antimalarial activity against Plasmodium falciparum Dd2 by reduced [3H]hypoxanth...	17567585

PubMed	DOI	Target Context	# Activities
17567585	10.1074/jbc.m701813200	Plasmodium falciparum	2
17567585	10.1074/jbc.m701813200	Enoyl-acyl-carrier protein reductase	1
19217192	10.1016/j.ejmech.2008.12.028	Enoyl-acyl-carrier protein reductase	1

Data from ChEMBL 36 via Core Engine