Details of the Drug

General Information of Drug (ID: DM8RTBS)

Drug Name

2'-Hydroxychalcone

Synonyms

6'-hydroxychalcone; ACMC-1BLFY; 2-HYDROXY CHALCONE; 2-Propen-1-one, 1-(hydroxyphenyl)-3-phenyl-; SCHEMBL126857; CHEMBL1867065; CTK1E5803; CTK4B2371; MolPort-006-109-326; AETKQQBRKSELEL-UHFFFAOYSA-N; AC1L2476; ACT07806; CMLD2_000189; ANW-17633; MCULE-2929659613; TRA0032483; AN-6742; NCGC00017803-05; NCGC00017803-04; DB-021203; FT-0669974; FT-0612588; 2-Propen-1-one,1-(2-hydroxyphenyl)-3-phenyl-; 1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

224.25

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H12O2
IUPAC Name: (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
Canonical SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O
InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N

Cross-matching ID

PubChem CID: 638276
ChEBI ID: CHEBI:27916
CAS Number: 888-12-0
TTD ID: D0S9YA
VARIDT ID: DR00820

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1650-3.
2	Hydroxychalcones exhibit differential effects on XRE transactivation. Toxicology. 2005 Feb 14;207(2):303-13.