Compound Detail

CHEMBL4227462

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O=C(Nc1ncc(Cc2ccnc3ccccc23)s1)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4227462
Phase	Preclinical
Structure Type	MOL
InChI Key	ULJGBKVTAWNQKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.5

MW (Da)

4.80

ALogP

HBA

HBD

54.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histoplasma capsulatum CHEMBL614625	IC50	5.52	5.15	3050.0	2
Cryptococcus neoformans CHEMBL365	IC50	5.49	5.43	3240.0	2
P388D1 CHEMBL4296483	IC50	4.86	4.86	13920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histoplasma capsulatum	IC50	=	3050.0	nM	5.52	Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 7 meas...	29580849
Cryptococcus neoformans	IC50	=	3240.0	nM	5.49	Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform...	29580849
Cryptococcus neoformans	IC50	=	4290.0	nM	5.37	Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform...	29580849
P388D1	IC50	=	13920.0	nM	4.86	Cytotoxicity against mouse P388D1 cells assessed as reduction in cell viability ...	29580849
Histoplasma capsulatum	IC50	=	16780.0	nM	4.78	Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 5 meas...	29580849

PubMed	DOI	Target Context	# Activities
29580849	10.1016/j.bmc.2018.01.024	Histoplasma capsulatum	4
29580849	10.1016/j.bmc.2018.01.024	Cryptococcus neoformans	4
29580849	10.1016/j.bmc.2018.01.024	No relevant target	3
29580849	10.1016/j.bmc.2018.01.024	ADMET	2
29580849	10.1016/j.bmc.2018.01.024	P388D1	1

Data from ChEMBL 36 via Core Engine