Compound Detail

CHEMBL2387201

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CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)CCN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387201
Phase	Preclinical
Structure Type	MOL
InChI Key	BPZOKZNEIMNZDY-JLLNUNJDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1160.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H69N9O19
MW	1160.20

Activity Summary

IC50 3 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.68	8.65	2.1	2
Beta-1,3-glucan synthase CHEMBL2037	IC50	8.55	8.55	2.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.1	nM	8.68	Inhibition of caspofungin-resistant Candida albicans CLY-16996 1,3-beta-D-glucan...	23623416
Unchecked	IC50	=	2.4	nM	8.62	Inhibition of caspofungin-resistant Candida albicans CLY-16997 1,3-beta-D-glucan...	23623416
Beta-1,3-glucan synthase	IC50	=	2.8	nM	8.55	Inhibition of wild type Candida albicans MY1055 1,3-beta-D-glucan synthase using...	23623416

Literature References

PubMed	DOI	Target Context	# Activities
23623416	10.1016/j.bmcl.2013.03.115	Candida albicans	13
23623416	10.1016/j.bmcl.2013.03.115	Aspergillus fumigatus	2
23623416	10.1016/j.bmcl.2013.03.115	Candida parapsilosis	2
23623416	10.1016/j.bmcl.2013.03.115	Unchecked	2
23623416	10.1016/j.bmcl.2013.03.115	Meyerozyma guilliermondii	2
23623416	10.1016/j.bmcl.2013.03.115	Pichia kudriavzevii	2
23623416	10.1016/j.bmcl.2013.03.115	Nakaseomyces glabratus	2
23623416	10.1016/j.bmcl.2013.03.115	Clavispora lusitaniae	2
23623416	10.1016/j.bmcl.2013.03.115	Escherichia coli	1
23623416	10.1016/j.bmcl.2013.03.115	Staphylococcus aureus	1
23623416	10.1016/j.bmcl.2013.03.115	Cryptococcus neoformans	1
23623416	10.1016/j.bmcl.2013.03.115	Beta-1,3-glucan synthase	1

Data from ChEMBL 36 via Core Engine