Compound Detail

CHEMBL3220020

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COc1cc(NC(C)CCCNC(=O)/C=C/c2ccccc2)c2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3220020
Phase	Preclinical
Structure Type	MOL
InChI Key	PLWDKKHLTOCYCQ-OUKQBFOZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.65

ALogP

HBA

HBD

63.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium berghei CHEMBL612653	IC50	5.7	5.7	2010.0	1
Plasmodium falciparum CHEMBL364	IC50	4.82	4.82	15100.0	1
L6 CHEMBL614793	IC50	4.73	4.73	18500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium berghei	IC50	=	2010.0	nM	5.7	Antiplasmodial activity against liver stage of Plasmodium berghei sporozoites ex...	-
Plasmodium falciparum	IC50	=	15100.0	nM	4.82	Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54...	29407988
L6	IC50	=	18500.0	nM	4.73	Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ...	29407988

PubMed	DOI	Target Context	# Activities
-	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