Compound Detail

CHEMBL588058

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CC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL588058
Phase	Preclinical
Structure Type	MOL
InChI Key	MHBALWBAXWDNAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

4.61

ALogP

HBA

HBD

54.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.0

IC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.0	7.0	100.0	1
Plasmodium falciparum CHEMBL364	IC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
CL	12.7	ml/min.g	Homo sapiens
CL	30.0	ml/min.g	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	100.0	nM	7.0	Antiplasmodial activity against drug-sensitive Plasmodium falciparum 3D7	23587422
Plasmodium falciparum	IC50	=	100.0	nM	7.0	Antimalarial activity against Plasmodium falciparum 3D7 A infected in red blood ...	24900261

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
24900261	10.1021/ml200135p	ADMET	2
24900261	10.1021/ml200135p	Plasmodium falciparum	2
20485427	10.1038/nature09107	HepG2	1
20485427	10.1038/nature09107	Unchecked	1
24900261	10.1021/ml200135p	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23587422	10.1016/j.bmcl.2013.03.067	Plasmodium falciparum	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1

Data from ChEMBL 36 via Core Engine