Compound Detail

CHEMBL145624

GUANACONE

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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL145624
Name	GUANACONE
Phase	Preclinical
Structure Type	MOL
InChI Key	WWBQKABSNQOYBU-YTUOZMILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.9

MW (Da)

8.07

ALogP

HBA

HBD

102.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.92	8.775	1.2	4
Mitochondrial complex I; NADH oxidoreductase CHEMBL614865	IC50	8.82	8.82	1.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.2	nM	8.92	Inhibition of NADH-ubiquinone oxidoreductase assessed by NADH oxidase activity i...	17482824
Mitochondrial complex I; NADH oxidoreductase	IC50	=	1.52	nM	8.82	Inhibition of NADH oxidase activity.	11123988
Unchecked	IC50	=	1.52	nM	8.82	Inhibition of NADH-oxidase activity of electron transport protein complex 1 in s...	9722484
Unchecked	IC50	=	2.1	nM	8.68	Inhibition of NADH decylubiquinone (DB) oxidoreductase activity.	11123988
Unchecked	IC50	=	2.07	nM	8.68	Inhibition of NADH-ubiquinone oxidoreductase activity of electron transport prot...	9722484

PubMed	DOI	Target Context	# Activities
11123988	10.1021/jm000911j	Mitochondrial complex I; NADH oxidoreductase	2
11123988	10.1021/jm000911j	Unchecked	2
17482824	10.1016/j.bmc.2007.04.039	NON-PROTEIN TARGET	2
9722484	10.1021/np980079+	Unchecked	2
17482824	10.1016/j.bmc.2007.04.039	Unchecked	1
17482824	10.1016/j.bmc.2007.04.039	MCF7	1
17482824	10.1016/j.bmc.2007.04.039	HepG2	1
17482824	10.1016/j.bmc.2007.04.039	HT-29	1
17482824	10.1016/j.bmc.2007.04.039	A549	1

Data from ChEMBL 36 via Core Engine