Compound Detail

CHEMBL3133772

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Nc1nccc(-c2cn(Cc3ccc(Cl)s3)c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3133772
Phase	Preclinical
Structure Type	MOL
InChI Key	HNQYIGPXJTWSMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.8

MW (Da)

4.44

ALogP

HBA

HBD

56.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cryptococcus neoformans CHEMBL365	IC50	4.89	4.89	13000.0	1
Leishmania donovani CHEMBL367	IC50	4.38	4.38	41300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cryptococcus neoformans	IC50	=	13000.0	nM	4.89	Antimicrobial activity against Cryptococcus neoformans by NCCLS method	-
Leishmania donovani	IC50	=	41300.0	nM	4.38	Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00097D	Staphylococcus aureus	6
-	10.1039/C3MD00097D	Cryptococcus neoformans	3
-	10.1039/C3MD00097D	Leishmania donovani	2
-	10.1039/C3MD00097D	Plasmodium falciparum	2
-	10.1039/C3MD00097D	Aspergillus fumigatus	1
-	10.1039/C3MD00097D	Candida albicans	1
-	10.1039/C3MD00097D	LLC-PK1	1
-	10.1039/C3MD00097D	Vero	1
-	10.1039/C3MD00097D	HepG2	1
26048785	10.1016/j.bmcl.2015.05.034	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
26048785	10.1016/j.bmcl.2015.05.034	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine