Details of the Drug

General Information of Drug (ID: DM16QTM)

Drug Name
CHALCONE
Synonyms
Chalcone; (E)-Chalcone; trans-Chalcone; Benzalacetophenone; 614-47-1; 94-41-7; Benzylideneacetophenone; Chalkone; Phenyl styryl ketone; Cinnamophenone; 2-Benzalacetophenone; 2-Benzylideneacetophenone; 1,3-DIPHENYL-2-PROPEN-1-ONE; 1,3-Diphenylpropenone; (2E)-1,3-diphenylprop-2-en-1-one; Styryl phenyl ketone; 3-Phenylacrylophenone; 1-Benzoyl-2-phenylethene; trans-Benzalacetophenone; beta-Benzoylstyrene; Benzylidenecetophenone; Phenyl trans-styryl ketone; 2-Propen-1-one, 1,3-diphenyl-; 1-Benzoyl-1-phenylethene
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 208.25
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H12O
IUPAC Name
(E)-1,3-diphenylprop-2-en-1-one
Canonical SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
InChIKey
DQFBYFPFKXHELB-VAWYXSNFSA-N
Cross-matching ID
PubChem CID
637760
ChEBI ID
CHEMBL48965
CAS Number
614-47-1
TTD ID
D06ERH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Myc proto-oncogene protein (MYC) OTPV5LUK MYC_HUMAN Drug Response [2]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [2]
Sex hormone-binding globulin (SHBG) OTPWU5IW SHBG_HUMAN Protein Interaction/Cellular Processes [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Chalcones: a valid scaffold for monoamine oxidases inhibitors. J Med Chem. 2009 May 14;52(9):2818-24.
2 Anti-tumor effects by a synthetic chalcone compound is mediated by c-Myc-mediated reactive oxygen species production. Chem Biol Interact. 2010 Oct 6;188(1):111-8. doi: 10.1016/j.cbi.2010.06.016. Epub 2010 Jul 8.
3 Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and -fetoprotein. Toxicol Sci. 2015 Feb;143(2):333-48. doi: 10.1093/toxsci/kfu231. Epub 2014 Oct 27.