Details of the Drug

General Information of Drug (ID: DMRPZD4)

Drug Name
HPTE
Synonyms
Hydroxychlor; HPTE; p,p'-Hydroxy-DDT; 2971-36-0; p,p'-HO-DDT; 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane; 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane; 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol; 2,2-Bis(p-hydroxyphenyl)-1,1,1-trichloroethane; 4,4'-(2,2,2-Trichloroethylidene)diphenol; 1,1-Bis(4-hydroxyphenyl)-2,2,2-trichloroethane; 1,1-Bis(p-hydroxyphenyl)-2,2,2-trichloroethane; p,p'-(2,2,2-Trichloroethylidene)diphenol; NSC 7045; 1,1,1-Trichloro-2,2-bis(p-hydroxyphenyl)ethane; Phenol, 4,4'-(2,2,2-trichloroethylid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 317.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H11Cl3O2
IUPAC Name
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
Canonical SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O
InChI
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
InChIKey
IUGDILGOLSSKNE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76302
ChEBI ID
CHEMBL196585
CAS Number
2971-36-0
TTD ID
D0Z3NC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
17-beta-hydroxysteroid dehydrogenase type 3 (HSD17B3) OT45D396 DHB3_HUMAN Gene/Protein Processing [3]
CCN family member 5 (CCN5) OTADU8JJ CCN5_HUMAN Gene/Protein Processing [4]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [5]
Protein GREB1 (GREB1) OTU6ZA26 GREB1_HUMAN Gene/Protein Processing [4]
Serine protease 23 (PRSS23) OT6DQAM1 PRS23_HUMAN Gene/Protein Processing [4]
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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
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2827).
2 Signalling by CXC-chemokine receptors 1 and 2 expressed in CHO cells: a comparison of calcium mobilization, inhibition of adenylyl cyclase and stimulation of GTPgammaS binding induced by IL-8 and GROalpha. Br J Pharmacol. 1999 Feb;126(3):810-8.
3 Effects of methoxychlor and 2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane on 3beta-hydroxysteroid dehydrogenase and 17beta-hydroxysteroid dehydrogenase-3 activities in human and rat testes. Int J Androl. 2011 Apr;34(2):138-44.
4 Endocrine-Disrupting Chemicals (EDCs): In Vitro Mechanism of Estrogenic Activation and Differential Effects on ER Target Genes. Environ Health Perspect. 2013 Apr;121(4):459-66. doi: 10.1289/ehp.1205951. Epub 2013 Feb 5.
5 Bisphenol A activates EGFR and ERK promoting proliferation, tumor spheroid formation and resistance to EGFR pathway inhibition in estrogen receptor-negative inflammatory breast cancer cells. Carcinogenesis. 2017 Mar 1;38(3):252-260.