Compound Detail

CHEMBL66691

MOTRILIN

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CCCCC[C@H](O)CCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL66691
Name	MOTRILIN
Phase	Preclinical
Structure Type	MOL
InChI Key	XZNOZEYKFBKGEY-AUDZWCKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.9

MW (Da)

7.86

ALogP

HBA

HBD

105.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 9.39

Ki 1 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.39	9.19	0.4	3
Mitochondrial complex I; NADH oxidoreductase CHEMBL614865	IC50	9.39	9.39	0.4	1
Unchecked CHEMBL612545	Ki	4.69	4.69	20490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitochondrial complex I; NADH oxidoreductase	IC50	=	0.41	nM	9.39	Inhibition of NADH oxidase activity.	11123988
Unchecked	IC50	=	0.41	nM	9.39	Inhibition of NADH-oxidase activity of electron transport protein complex 1 in s...	9722484
Unchecked	IC50	=	0.81	nM	9.09	Inhibition of NADH decylubiquinone (DB) oxidoreductase activity.	11123988
Unchecked	IC50	=	0.81	nM	9.09	Inhibition of NADH-ubiquinone oxidoreductase activity of electron transport prot...	9722484
Unchecked	Ki	=	20490.0	nM	4.69	Inhibition of Streptococcus pneumoniae recombinant HMGR class II expressed in Es...	21550257

PubMed	DOI	Target Context	# Activities
11123988	10.1021/jm000911j	Unchecked	3
9207950	10.1021/jm9700169	ADMET	2
11123988	10.1021/jm000911j	Mitochondrial complex I; NADH oxidoreductase	2
9722484	10.1021/np980079+	Unchecked	2
9207950	10.1021/jm9700169	NCI/ADR-RES	1
21550257	10.1016/j.bmc.2011.04.019	Unchecked	1

Data from ChEMBL 36 via Core Engine