Compound Detail

CHEMBL200450

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N#Cc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200450
Phase	Preclinical
Structure Type	MOL
InChI Key	IUXNVQRKXXJQMX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.1

MW (Da)

4.36

ALogP

HBA

HBD

53.2

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.41

IC50 2 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.62	7.62	24.0	1
Enoyl-acyl-carrier protein reductase CHEMBL4150	IC50	6.92	6.92	120.0	1
Plasmodium falciparum CHEMBL364	EC50	5.41	5.34	3900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	24.0	nM	7.62	Inhibition of Toxoplasma gondii recombinant ENR in presence of NADH by absorbanc...	34894691
Enoyl-acyl-carrier protein reductase	IC50	=	120.0	nM	6.92	Inhibition of PfENR enzymatic activity	16198563
Plasmodium falciparum	EC50	=	3900.0	nM	5.41	Inhibition of drug-sensitive Plasmodium falciparum 3D7 after 72 hrs	16198563
Plasmodium falciparum	EC50	=	5400.0	nM	5.27	Inhibition of drug-resistant Plasmodium falciparum Dd2 after 72 hrs	16198563

PubMed	DOI	Target Context	# Activities
16198563	10.1016/j.bmcl.2005.08.044	Plasmodium falciparum	2
16198563	10.1016/j.bmcl.2005.08.044	Enoyl-acyl-carrier protein reductase	1
34894691	10.1021/acs.jmedchem.1c01569	Unchecked	1

Data from ChEMBL 36 via Core Engine