TDR Targets

Basic information

Technical information

TDR Targets ID: 1528735
Name: 2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-di methylphenyl)methyl]piperazin-2-yl]ethanol
MW: 332.48 | Formula: C20H32N2O2
H donors: 1 H acceptors: 1 LogP: 2.75 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)CC1CC1
InChi: 1S/C20H32N2O2/c1-15-16(2)20(24-3)7-6-18(15)13-22-10-9-21(12-17-4-5-17)14-19(22)8-11-23/h6-7,17,19,23H,4-5,8-14H2,1-3H3
InChiKey: CCYGGZAWASCWBM-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

2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperazin-2-yl]ethanol
2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-piperazinyl]ethanol
2-[4-(cyclopropylmethyl)-1-(4-methoxy-2,3-dimethyl-benzyl)piperazin-2-yl]ethanol
2-[4-(cyclopropylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)piperazin-2-yl]ethanol
MLS000998856
SMR000495619

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0623	0.0623
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1471	0.1471
Brugia malayi	Glutamate receptor 1 precursor	0.0048	0.0304	0.3253
Echinococcus granulosus	glutamate receptor 2	0.0072	0.0623	0.0732
Schistosoma mansoni	glutamate receptor AMPA	0.0048	0.0304	0.0419
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0025	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0218	0.5
Echinococcus multilocularis	NMDA receptor	0.0048	0.0304	0.0304
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0048	0.0304	0.0357
Schistosoma mansoni	glutamate receptor kainate	0.0048	0.0304	0.0419
Loa Loa (eye worm)	glutamate receptor 2	0.0048	0.0304	0.3253
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0401	0.4293
Onchocerca volvulus		0.0025	0	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.017	0.1901	0.1901
Echinococcus multilocularis	protein patched	0.0041	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0802	0.8591
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0953	0.1316
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0218	0.2338
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0802	0.8591
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0401	0.0401
Echinococcus multilocularis	expressed conserved protein	0.009	0.0857	0.0857
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0048	0.0304	0.0357
Onchocerca volvulus		0.0025	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0048	0.0304	0.0304
Echinococcus multilocularis	glutamate receptor 2	0.0072	0.0623	0.0623
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0401	0.0553
Schistosoma mansoni	hypothetical protein	0.0048	0.0304	0.0419
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0218	0.0218
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0218	0.0256
Schistosoma mansoni	glutamate receptor kainate	0.0048	0.0304	0.0419
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1471	0.1727
Schistosoma mansoni	hypothetical protein	0.004	0.0199	0.0275
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0072	0.0623	0.0732
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0623	0.0732
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0623	0.0732
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0048	0.0304	0.0304
Loa Loa (eye worm)	glutamate receptor 1	0.0048	0.0304	0.3253
Echinococcus multilocularis	geminin	0.0205	0.2348	0.2348
Schistosoma mansoni	eyes absent homolog	0.0086	0.0802	0.1108
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0048	0.0304	0.0357
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0048	0.0304	0.0304
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0123	0.1278	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.0933	0.0933
Trypanosoma cruzi	extracellular receptor, putative	0.0025	0	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.0933	1
Schistosoma mansoni	hypothetical protein	0.004	0.0199	0.0275
Schistosoma mansoni	hypothetical protein	0.0205	0.2348	0.3244
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0401	0.047
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0123	0.1278	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0339	0.3634
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0623	0.0623
Schistosoma mansoni	glutamate receptor AMPA	0.0048	0.0304	0.0419
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0072	0.0623	0.0623
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0401	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0933	1
Echinococcus granulosus	geminin	0.0205	0.2348	0.2757
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0123	0.1278	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2348	0.3244
Schistosoma mansoni	glutamate receptor NMDA	0.058	0.724	1
Echinococcus granulosus	nmda type glutamate receptor	0.0532	0.6617	0.7768
Echinococcus multilocularis	nmda type glutamate receptor	0.0532	0.6617	0.6617
Echinococcus granulosus	nmda type glutamate receptor	0.0678	0.8518	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0218	0.0256
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0294	0.0294
Schistosoma mansoni	glutamate receptor NMDA	0.0048	0.0304	0.0419
Echinococcus multilocularis	nmda type glutamate receptor	0.0678	0.8518	0.8518
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.0933	1
Echinococcus multilocularis	glutamate receptor NMDA	0.0508	0.6297	0.6297
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0123	0.1278	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0623	0.0732
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.0933	0.1096
Schistosoma mansoni	ATP-binding cassette transporter	0.0048	0.0304	0.0419
Echinococcus granulosus	expressed conserved protein	0.009	0.0857	0.1007
Schistosoma mansoni	glutamate receptor kainate	0.0048	0.0304	0.0419
Brugia malayi	CHE-14 protein	0.0041	0.0218	0.2338
Echinococcus granulosus	glutamate receptor NMDA	0.0508	0.6297	0.7393
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0623	0.0623
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0048	0.0304	0.0304
Schistosoma mansoni	patched 1	0.0041	0.0218	0.0301
Brugia malayi	hypothetical protein	0.0086	0.0802	0.8591
Schistosoma mansoni	hypothetical protein	0.004	0.0199	0.0275
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0401	0.4293
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0048	0.0304	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0218	0.2338
Schistosoma mansoni	hypothetical protein	0.004	0.0199	0.0275
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0401	0.047
Chlamydia trachomatis	glutamine binding protein	0.0123	0.1278	0.5
Brugia malayi	Glutamate receptor 2 precursor	0.0048	0.0304	0.3253
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0401	0.0553
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0048	0.0304	0.0357
Leishmania major	extracellular receptor, putative	0.0025	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0401	0.0401
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0123	0.1278	0.5
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0048	0.0304	0.0304

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5858 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)	3.5481 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 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)	32.6427 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1723617

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 1528735