Details of the Drug

General Information of Drug (ID: DMYWV81)

Drug Name

EPI-001

Synonyms

227947-06-0; BADGE-HCl-H2O; Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether; 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol; 3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol; EPI 001; AC1N56RN; SCHEMBL12267194; CTK8F8201; CHEBI:59642; DTXSID30400170; MolPort-003-939-733; BCP18361; EX-A2389; s7955; AKOS030573303; ACM227947060; AC-29035; RT-011557; EPI-001, > J-014857

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

394.9

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H27ClO5
IUPAC Name: 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Canonical SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
InChI: InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3
InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4166922
ChEBI ID: CHEBI:59642
CAS Number: 227947-06-0
TTD ID: D0T1DZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Modulator	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[1]
Cyclin-dependent kinase inhibitor 1B (CDKN1B)	OTNY5LLZ	CDN1B_HUMAN	Gene/Protein Processing	[1]
kinase isozyme 4, mitochondrial (PDK4)	OTCMHMBZ	PDK4_HUMAN	Gene/Protein Processing	[1]
Lipid transferase CIDEC (CIDEC)	OTMDZ56K	CIDEC_HUMAN	Gene/Protein Processing	[1]
Prostate-specific antigen (KLK3)	OTFGSBFJ	KLK3_HUMAN	Gene/Protein Processing	[1]
Thioredoxin-interacting protein	OT46QN4B	TXNIP_HUMAN	Gene/Protein Processing	[1]
Thyroid hormone receptor beta (THRB)	OTBBIRHZ	THB_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate cancer

ICD Disease Classification

2C82.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	EPI-001 is a selective peroxisome proliferator-activated receptor-gamma modulator with inhibitory effects on androgen receptor expression and activity in prostate cancer. Oncotarget. 2015 Feb 28;6(6):3811-24.
2	Identification and Molecular Interaction Studies of Thyroid Hormone Receptor Disruptors among Household Dust Contaminants. Chem Res Toxicol. 2016 Aug 15;29(8):1345-54. doi: 10.1021/acs.chemrestox.6b00171. Epub 2016 Aug 2.