Compound Detail

CHEMBL200379

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Oc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200379
Phase	Preclinical
Structure Type	MOL
InChI Key	JVFMLMMBAJXPOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.1

MW (Da)

4.20

ALogP

HBA

HBD

49.7

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.52

EC50 2 meas. best 4.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.52	8.52	3.0	1
Enoyl-acyl-carrier protein reductase CHEMBL4150	IC50	6.66	6.66	220.0	1
Toxoplasma gondii CHEMBL612888	IC50	5.51	5.51	3100.0	1
Plasmodium falciparum CHEMBL364	EC50	4.18	4.12	65300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of Toxoplasma gondii recombinant ENR in presence of NADH by absorbanc...	34894691
Enoyl-acyl-carrier protein reductase	IC50	=	220.0	nM	6.66	Inhibition of PfENR enzymatic activity	16198563
Toxoplasma gondii	IC50	=	3100.0	nM	5.51	Antiparasitic activity against Toxoplasma gondii infected in HFF cells by fluore...	34894691
Plasmodium falciparum	EC50	=	65300.0	nM	4.18	Inhibition of drug-sensitive Plasmodium falciparum 3D7 after 72 hrs	16198563
Plasmodium falciparum	EC50	=	87800.0	nM	4.06	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
34894691	10.1021/acs.jmedchem.1c01569	Toxoplasma gondii	1

Data from ChEMBL 36 via Core Engine