Compound Detail

CHEMBL5177565

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Cn1cc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)[n+](C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177565
Phase	Preclinical
Structure Type	MOL
InChI Key	RREHZQHUZINTHC-UHFFFAOYSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.3

MW (Da)

1.51

ALogP

HBA

HBD

112.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cryptococcus neoformans CHEMBL365	IC50	4.94	4.94	11400.0	1
Aspergillus niger CHEMBL358	IC50	4.64	4.64	22800.0	1
Candida albicans CHEMBL366	IC50	4.34	4.34	45700.0	1
Trichophyton mentagrophytes CHEMBL613162	IC50	4.34	4.34	45700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cryptococcus neoformans	IC50	=	11400.0	nM	4.94	Antifungal activity against Cryptococcus neoformans assessed as fungal growth in...	33153766
Aspergillus niger	IC50	=	22800.0	nM	4.64	Antifungal activity against Aspergillus niger assessed as fungal growth inhibiti...	33153766
Candida albicans	IC50	=	45700.0	nM	4.34	Antifungal activity against Candida albicans assessed as fungal growth inhibitio...	33153766
Trichophyton mentagrophytes	IC50	=	45700.0	nM	4.34	Antifungal activity against Trichophyton mentagrophytes assessed as fungal growt...	33153766

PubMed	DOI	Target Context	# Activities
33153766	10.1016/j.ejmech.2020.112945	Candida albicans	1
33153766	10.1016/j.ejmech.2020.112945	Cryptococcus neoformans	1
33153766	10.1016/j.ejmech.2020.112945	Trichophyton mentagrophytes	1
33153766	10.1016/j.ejmech.2020.112945	Aspergillus niger	1

Data from ChEMBL 36 via Core Engine