TDR Targets

Basic information

Technical information

TDR Targets ID: 1324889
Name: 1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpip erazin-1-yl)propan-2-ol hydrochloride
MW: 445.81 | Formula: C21H27Cl3N2O2
H donors: 1 H acceptors: 1 LogP: 4.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(CN1CCN(CC1)C)COC(c1ccc(cc1)Cl)c1ccc(cc1)Cl.Cl
InChi: 1S/C21H26Cl2N2O2.ClH/c1-24-10-12-25(13-11-24)14-20(26)15-27-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17;/h2-9,20-21,26H,10-15H2,1H3;1H
InChiKey: HHUBYMOAZRGJPY-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

1-[bis(4-chlorophenyl)methoxy]-3-(4-methyl-1-piperazinyl)propan-2-ol hydrochloride
T0504-8679

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Entamoeba histolytica	aldose reductase, putative	0.0444	0.5591	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Schistosoma mansoni	potassium channel beta	0.0129	0.1581	0.1573
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0444	0.5591	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Trichomonas vaginalis	helicase, putative	0.0008	0.0046	0.0083
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0129	0.1581	0.1534
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Onchocerca volvulus		0.0129	0.1581	0.2295
Loa Loa (eye worm)	oxidoreductase	0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.1581	0.2828
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0129	0.1581	0.2721
Echinococcus multilocularis	microtubule associated protein 2	0.0791	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0083	0.0027
Giardia lamblia	Aldose reductase	0.0444	0.5591	0.5
Brugia malayi	NADH-dependent xylose reductase	0.0129	0.1581	0.2723
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Echinococcus multilocularis	aldo keto reductase	0.0444	0.5591	0.5566
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0129	0.1581	0.1663
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Schistosoma mansoni	aldo-keto reductase	0.0444	0.5591	0.5586
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Toxoplasma gondii	aldose reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0444	0.5591	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0412	0.0403
Echinococcus granulosus	aldehyde reductase	0.0315	0.3956	0.3922
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0881	0.0873
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Echinococcus multilocularis	aldo keto reductase	0.0444	0.5591	0.5566
Toxoplasma gondii	aldo-keto reductase	0.0129	0.1581	0.1663
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Mycobacterium ulcerans	oxidoreductase	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0444	0.5591	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Schistosoma mansoni	aldo-keto reductase	0.0444	0.5591	0.5586
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0444	0.5591	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0444	0.5591	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0444	0.5591	1
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.6225	0.6203
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Entamoeba histolytica	aldose reductase, putative	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase	0.0444	0.5591	0.5566
Schistosoma mansoni	pol-related	0.0444	0.5591	0.5586
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Leishmania major	prostaglandin f synthase, putative	0.0444	0.5591	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0129	0.1581	0.1534
Plasmodium falciparum	aldehyde reductase, putative	0.0129	0.1581	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0387	0.0378
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0046	0.0083
Onchocerca volvulus		0.0444	0.5591	1
Giardia lamblia	Aldose reductase	0.0444	0.5591	0.5
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.6225	0.6203
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0129	0.1581	0.5
Echinococcus granulosus	cpg binding protein	0.0037	0.0412	0.0358
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Echinococcus multilocularis	aldo keto reductase	0.0444	0.5591	0.5566
Loa Loa (eye worm)	hypothetical protein	0.0444	0.5591	1
Trypanosoma brucei	prostaglandin f synthase	0.0444	0.5591	1
Onchocerca volvulus		0.0444	0.5591	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0046	0.0083
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0083	0.0027
Schistosoma mansoni	microtubule-associated protein tau	0.0791	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0056	0.0046
Plasmodium falciparum	aldo-keto reductase, putative	0.0129	0.1581	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Plasmodium vivax	aldehyde reductase, putative	0.0129	0.1581	0.5
Loa Loa (eye worm)	oxidoreductase	0.0444	0.5591	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0387	0.0556
Entamoeba histolytica	aldose reductase, putative	0.0444	0.5591	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Schistosoma mansoni	cpg binding protein	0.0037	0.0412	0.0403
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Trichomonas vaginalis	aldo/keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Echinococcus granulosus	aldo keto reductase	0.0444	0.5591	0.5566
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0444	0.5591	1
Onchocerca volvulus		0.0444	0.5591	1
Mycobacterium leprae	Conserved hypothetical protein	0.0315	0.3956	0.5922
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0387	0.0553
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0444	0.5591	1
Echinococcus multilocularis	aldehyde reductase	0.0315	0.3956	0.3922
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0444	0.5591	0.5566
Loa Loa (eye worm)	oxidoreductase	0.0444	0.5591	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0129	0.1581	0.1663
Onchocerca volvulus		0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0129	0.1581	0.2828
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0129	0.1581	0.2723
Loa Loa (eye worm)	oxidoreductase	0.0444	0.5591	1
Schistosoma mansoni	hypothetical protein	0.0494	0.6225	0.6221
Onchocerca volvulus		0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.1581	0.2828
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0046	0.0083
Echinococcus multilocularis	cpg binding protein	0.0037	0.0412	0.0358
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	conserved hypothetical protein	0.0129	0.1581	0.2828
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0046	0.0083
Loa Loa (eye worm)	oxidoreductase	0.0444	0.5591	1
Onchocerca volvulus		0.0444	0.5591	1
Echinococcus granulosus	hypothetical protein	0.0444	0.5591	0.5566
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0444	0.5591	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0129	0.1581	0.1534
Trypanosoma cruzi	aldo-keto reductase	0.0444	0.5591	1
Echinococcus granulosus	aldo keto reductase	0.0444	0.5591	0.5566
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0444	0.5591	0.5566
Leishmania major	aldo-keto reductase-like protein	0.0444	0.5591	1
Echinococcus multilocularis	aldo keto reductase	0.0444	0.5591	0.5566
Trypanosoma brucei	aldo-keto reductase, putative	0.0444	0.5591	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.1581	0.2828
Trichomonas vaginalis	aldo-keto reductase, putative	0.0444	0.5591	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Saccharomyces cerevisiae	ChEMBL23
Homo sapiens	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1431895

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1324889