Compound Detail

CHEMBL3596266

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CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3596266
Phase	Preclinical
Structure Type	MOL
InChI Key	LJKPFWANICWKBY-XJYJJKLSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1094.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H87N9O16
MW	1094.32

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Candida albicans CHEMBL366	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	9.0	9.0	1.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	0.58	mL.min-1.kg-1	Pan troglodytes
CL	0.56	mL.min-1.kg-1	Pan troglodytes
T1/2	2.8	hr	Pan troglodytes
T1/2	2.6	hr	Pan troglodytes

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.0	nM	9.0	Inhibition of candida albicans beta-(1,3)-glucan synthase assessed as decrease i...	-
Candida albicans	IC50	=	1.0	nM	9.0	Antifungal activity against Candida albicans GS	34213340

Literature References

PubMed	DOI	Target Context	# Activities
34213340	10.1021/acs.jmedchem.1c00790	ADMET	4
34213340	10.1021/acs.jmedchem.1c00790	Candida albicans	2
-	10.1039/C4MD00086B	Unchecked	1

Data from ChEMBL 36 via Core Engine