Compound Detail

CHEMBL4868589

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BrC1=NOC(c2nc(-c3ccc4c(c3)OCCO4)no2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868589
Phase	Preclinical
Structure Type	MOL
InChI Key	TXJRWSXQTMMQJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.1

MW (Da)

2.68

ALogP

HBA

HBD

79.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania infantum CHEMBL612848	IC50	4.59	4.59	25600.0	1
Plasmodium falciparum CHEMBL364	IC50	4.53	4.51	29800.0	2
Leishmania tropica CHEMBL612881	IC50	4.41	4.41	39400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania infantum	IC50	=	25600.0	nM	4.59	Antileishmanial activity against Leishmania infantum (MHOM/TN/80/IPTI) promastig...	34795860
Plasmodium falciparum	IC50	=	29800.0	nM	4.53	Antimalarial activity against chloroquine sensitive Plasmodium falciparum D10 in...	34795860
Plasmodium falciparum	IC50	=	32700.0	nM	4.49	Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf...	34795860
Leishmania tropica	IC50	=	39400.0	nM	4.41	Antileishmanial activity against Leishmania tropica (MHOM/SY/2012/ISS3130) proma...	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