Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DM4KXT0)

Drug Name

BRN-3548355 Drug Info

Synonyms

NNK (carcinogen); 1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-; 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE; 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; 4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone; 4-Methylnitrosoamino-1-(3-pyridinyl)-1-butanone; 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one; 64091-91-4; 7S395EDO61; CCRIS 1150; CHEBI:32692; MFCD00274580; N-Methyl-N-nitroso-4-oxo-4-(3-pyridyl)butyl amine; NNK; UNII-7S395EDO61

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Cross-matching ID

PubChem CID: 47289
ChEBI ID: CHEBI:32692
CAS Number: CAS 64091-50-5
TTD Drug ID: DM4KXT0
INTEDE Drug ID: DR0011

Molecule-Related Drug Atlas

Molecule Type:

DME

Drug Status:

Approved Drug(s)

Clinical Trial Drug(s)

Preclinical Drug(s)

Investigative Drug(s)

Download the Complete Related Drug List

Drug(s) Metabolized By NADPH-dependent carbonyl reductase 1 (CBR1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Menadione	DMSJDTY	Vitamin K deficiency	5B59	Approved	[3]
Daunorubicin	DMQUSBT	Acute myeloid leukaemia	2A60	Approved	[4]
Fenofibric acid	DMGO2MC	Cardiovascular disease	BA00-BE2Z	Approved	[5]
PGF2alpha	DM4XAU7	Solid tumour/cancer	2A00-2F9Z	Clinical trial	[6]
VUFB-11502	DM7WFR0	Intestinal amebiasis	1A36	Preclinical	[7]
Phenanthrene-9,10-dione	DMG8KS9	Discovery agent	N.A.	Investigative	[8]
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⏷ Show the Full List of 6 Drug(s)

Drug(s) Metabolized By Aldo-keto reductase 1C1 (AKR1C1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Progesterone	DMUY35B	Premature labour	JB00	Approved	[9]
Fenofibric acid	DMGO2MC	Cardiovascular disease	BA00-BE2Z	Approved	[5]
Nabumetone	DMAT2XH	Pain	MG30-MG3Z	Approved	[10]
Dihydrotestosterone	DM3S8XC	Prostate hyperplasia	GA90	Phase 4	[9]
Trastuzumab Emtansine	DMU1LXS	HER2-positive breast cancer	2C60-2C65	Phase 2	[11]
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Drug(s) Metabolized By Aldo-keto reductase 1C4 (AKR1C4)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Nabumetone	DMAT2XH	Pain	MG30-MG3Z	Approved	[10]
Norethindrone acetate	DMDGCQP	Menorrhagia	GA20.50	Approved	[12]
Trastuzumab Emtansine	DMU1LXS	HER2-positive breast cancer	2C60-2C65	Phase 2	[11]
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Drug(s) Metabolized By Aldo-keto reductase 1C2 (AKR1C2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Fenofibric acid	DMGO2MC	Cardiovascular disease	BA00-BE2Z	Approved	[5]
Trastuzumab Emtansine	DMU1LXS	HER2-positive breast cancer	2C60-2C65	Phase 2	[11]
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Molecular Interaction Atlas of This Drug

Molecular Interaction Atlas

Download the Complete Interaction Atlas for Visualization in Cytoscape

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
NADPH-dependent carbonyl reductase 1 (CBR1)	DE9JFMC	CBR1_HUMAN	Substrate	[2]
Aldo-keto reductase 1C1 (AKR1C1)	DE7P2FB	AK1C1_HUMAN	Substrate	[2]
Aldo-keto reductase 1C2 (AKR1C2)	DEOY5ZM	AK1C2_HUMAN	Substrate	[2]
Aldo-keto reductase 1C4 (AKR1C4)	DEAJN47	AK1C4_HUMAN	Substrate	[2]

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References

1	Accumulation and persistence of DNA adducts in respiratory tissue of rats following multiple administrations of the tobacco specific carcinogen 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone. Cancer Res. 1986 Mar;46(3):1280-4.
2	Characterization of enzymes participating in carbonyl reduction of 4-methylnitrosamino-1-(3-pyridyl)-1-butanone (NNK) in human placenta. Chem Biol Interact. 2001 Jan 30;130-132(1-3):737-48.
3	Polycyclic aromatic hydrocarbon quinones and glutathione thioethers as substrates and inhibitors of the human placental NADP-linked 15-hydroxyprostaglandin dehydrogenase. J Biol Chem. 1987 Sep 15;262(26):12448-51.
4	Flavonoids as inhibitors of human carbonyl reductase 1. Chem Biol Interact. 2008 Jul 30;174(2):98-108.
5	In vitro metabolism of fenofibric acid by carbonyl reducing enzymes. Chem Biol Interact. 2016 Oct 25;258:153-8.
6	Metabolism of prostaglandins by the nonpregnant human uterus. J Clin Endocrinol Metab. 1983 Apr;56(4):678-85.
7	The critical role of oxidative stress in the toxicity and metabolism of quinoxaline 1,4-di-N-oxides in vitro and in vivo. Drug Metab Rev. 2016 May;48(2):159-82.
8	Studies on reduction of S-nitrosoglutathione by human carbonyl reductases 1 and 3. Chem Biol Interact. 2011 May 30;191(1-3):95-103.
9	Human 3-alpha hydroxysteroid dehydrogenase type 3 (3alpha-HSD3): the V54L mutation restricting the steroid alternative binding and enhancing the 20alpha-HSD activity. J Steroid Biochem Mol Biol. 2014 May;141:135-43.
10	Reductive metabolism of nabumetone by human liver microsomal and cytosolic fractions: exploratory prediction using inhibitors and substrates as marker probes. Eur J Drug Metab Pharmacokinet. 2015 Jun;40(2):127-35.
11	The role of carbonyl reducing enzymes in oxcarbazepine in vitro metabolism in man. Chem Biol Interact. 2014 Sep 5;220:241-7.
12	Hormonal properties of norethisterone, 7alpha-methyl-norethisterone and their derivatives. J Steroid Biochem Mol Biol. 2000 Nov 15;74(4):213-22.