Details of the Drug

General Information of Drug (ID: DMCQBFT)

Drug Name	Parthenolide
Synonyms	parthenolide; 20554-84-1; (-)-Parthenolide; CHEBI:7939; Parthenolide, Tanacetum parthenium; 4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone; partenolide; C15H20O3; 29552-41-8; Prestwick2_000550; Prestwick3_000550; Epitope ID:115014; SCHEMBL8220; BSPBio_001308; BSPBio_000599; MLS002153872; CHEMBL465158; BPBio1_000659; SCHEMBL13367522; BCBcMAP01_000041; Parthenolide, > MolPort-008-268-168; MolPort-003-959-089; HMS1361B10; HMS3402B10; HMS1989B10; HMS1791B10; HMS1569N21; HMS2096N21
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	248.32
	Topological Polar Surface Area (xlogp)	2.3
	Rotatable Bond Count (rotbonds)	0
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C15H20O3 IUPAC Name (1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one Canonical SMILES C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 InChIKey KTEXNACQROZXEV-PVLRGYAZSA-N
Cross-matching ID	PubChem CID 7251185 ChEBI ID CHEBI:7939 CAS Number 20554-84-1 DrugBank ID DB13063 TTD ID D0M4KE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	TTJ3E9X	IKKB_HUMAN	Inhibitor	[1]
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN; NFKB2_HUMAN; TF65_HUMAN; RELB_HUMAN; REL_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nuclear factor NF-kappa-B (NFKB)	DTT	NFKB1; NFKB2; RELA; RELB; REL	7.34E-09	0.84	3.94
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	DTT	IKBKB	1.28E-03	1.27	2.63

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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5	Inhibition of I B phosphorylation prevents load-induced cardiac dysfunction in mice. Am J Physiol Heart Circ Physiol. 2012 Dec 15;303(12):H1435-45.
6	I B kinase beta inhibitor IMD-0354 suppresses airway remodelling in a Dermatophagoides pteronyssinus-sensitized mouse model of chronic asthma. Clin Exp Allergy. 2011 Jan;41(1):104-15.
7	Company report (Millennium)
8	Cellular characterization of a novel focal adhesion kinase inhibitor. J Biol Chem. 2007 May 18;282(20):14845-52.
9	Novel IKK inhibitors: beta-carbolines. Bioorg Med Chem Lett. 2003 Jul 21;13(14):2419-22.
10	UCN-01: a potent abrogator of G2 checkpoint function in cancer cells with disrupted p53. J Natl Cancer Inst. 1996 Jul 17;88(14):956-65.
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12	Emerging drugs for rheumatoid arthritis. Expert Opin Emerg Drugs. 2008 Mar;13(1):175-96.
13	Functional p53 is required for triptolide-induced apoptosis and AP-1 and nuclear factor-kappaB activation in gastric cancer cells. Oncogene. 2001 Nov 29;20(55):8009-18.
14	Reduced astrocytic NF- B activation by laquinimod protects from cuprizone-induced demyelination. Acta Neuropathol. 2012 Sep;124(3):411-24.
15	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
16	Auckland Cancer Society Research Centre report
17	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
18	DA-6034, a derivative of flavonoid, prevents and ameliorates dextran sulfate sodium-induced colitis and inhibits colon carcinogenesis. Exp Biol Med (Maywood). 2008 Feb;233(2):180-91.
19	US patent application no. US20100278784 A1.
20	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800036491)