Compound Detail

CHEMBL3220025

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COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc(Cl)cc2)c2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3220025
Phase	Preclinical
Structure Type	MOL
InChI Key	JCXQABMFCLRWKE-FMIVXFBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.9

MW (Da)

5.31

ALogP

HBA

HBD

63.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium berghei CHEMBL612653	IC50	5.62	5.62	2390.0	1
Plasmodium falciparum CHEMBL364	IC50	4.86	4.86	13700.0	1
L6 CHEMBL614793	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium berghei	IC50	=	2390.0	nM	5.62	Antiplasmodial activity against liver stage of Plasmodium berghei sporozoites ex...	-
Plasmodium falciparum	IC50	=	13700.0	nM	4.86	Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54...	29407988
L6	IC50	=	16800.0	nM	4.78	Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ...	29407988

PubMed	DOI	Target Context	# Activities
28733082	10.1016/j.bmcl.2017.07.006	Lipid bilayer	6
-	10.1039/C2MD20113E	Plasmodium berghei	2
-	10.1039/C2MD20113E	Plasmodium falciparum	1
-	10.1039/C2MD20113E	ADMET	1
29407988	10.1016/j.ejmech.2018.01.062	L6	1
29407988	10.1016/j.ejmech.2018.01.062	Plasmodium falciparum	1
29407988	10.1016/j.ejmech.2018.01.062	Unchecked	1
29220797	10.1016/j.ejmech.2017.11.083	Mycobacterium tuberculosis	1
29220797	10.1016/j.ejmech.2017.11.083	Mycobacterium avium complex sp.	1
29220797	10.1016/j.ejmech.2017.11.083	Mycobacterium avium	1
29220797	10.1016/j.ejmech.2017.11.083	L6	1

Data from ChEMBL 36 via Core Engine