Compound Detail

CHEMBL4868878

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COc1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868878
Phase	Preclinical
Structure Type	MOL
InChI Key	UOLDVKJZRDKPHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.1

MW (Da)

2.92

ALogP

HBA

HBD

69.7

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania infantum CHEMBL612848	IC50	4.92	4.92	12000.0	1
Leishmania tropica CHEMBL612881	IC50	4.83	4.83	14700.0	1
Plasmodium falciparum CHEMBL364	IC50	4.46	4.415	34400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania infantum	IC50	=	12000.0	nM	4.92	Antileishmanial activity against Leishmania infantum (MHOM/TN/80/IPTI) promastig...	34795860
Leishmania tropica	IC50	=	14700.0	nM	4.83	Antileishmanial activity against Leishmania tropica (MHOM/SY/2012/ISS3130) proma...	34795860
Plasmodium falciparum	IC50	=	34400.0	nM	4.46	Antimalarial activity against chloroquine sensitive Plasmodium falciparum D10 in...	34795860
Plasmodium falciparum	IC50	=	42500.0	nM	4.37	Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf...	34795860

PubMed	DOI	Target Context	# Activities
34795860	10.1021/acsmedchemlett.1c00354	Plasmodium falciparum	2
34795860	10.1021/acsmedchemlett.1c00354	Leishmania infantum	1
34795860	10.1021/acsmedchemlett.1c00354	Leishmania tropica	1

Data from ChEMBL 36 via Core Engine