TDR Targets

Basic information

Technical information

TDR Targets ID: 1679898
Name: 4-(naphthalene-2-carbonyl)piperazine-1-carbal dehyde
MW: 268.31 | Formula: C16H16N2O2
H donors: 0 H acceptors: 2 LogP: 2.46 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=CN1CCN(CC1)C(=O)c1ccc2c(c1)cccc2
InChi: 1S/C16H16N2O2/c19-12-17-7-9-18(10-8-17)16(20)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
InChiKey: LGCZKSSXNKKEHL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

4-(2-naphthyl-oxomethyl)-1-piperazinecarboxaldehyde
4-naphthalen-2-ylcarbonylpiperazine-1-carbaldehyde
STK042982
ZINC00455265

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0301	0.0488	0.0461
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0041	0.0013
Echinococcus multilocularis	muscleblind protein 1	0.0465	0.079	0.0765
Schistosoma mansoni	patched 1	0.0051	0.0027	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.3354	0.611	1
Echinococcus multilocularis	muscleblind protein	0.0465	0.079	0.0765
Trichomonas vaginalis	STE family protein kinase	0.0301	0.0488	0.0757
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.2738	0.4975	0.4969
Trypanosoma brucei	carbonic anhydrase-like protein	0.5466	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0079	0.0066
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0044	0.0015	0.0015
Echinococcus multilocularis	carbonic anhydrase	0.2738	0.4975	0.4961
Brugia malayi	Melibiase family protein	0.0079	0.0079	0.0066
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.5466	1	1
Trichomonas vaginalis	STE family protein kinase	0.0301	0.0488	0.0757
Loa Loa (eye worm)	hypothetical protein	0.2738	0.4975	0.4969
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0122	0.0157	0.0129
Schistosoma mansoni	carbonic anhydrase-related	0.2738	0.4975	0.4963
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.2215	0.4013	1
Schistosoma mansoni	carbonic anhydrase-related	0.2738	0.4975	0.4963
Echinococcus multilocularis	carbonic anhydrase	0.2738	0.4975	0.4961
Toxoplasma gondii	melibiase subfamily protein	0.0119	0.0152	0.0286
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0301	0.0488	0.0488
Echinococcus multilocularis	tumor protein p63	0.0408	0.0685	0.0659
Loa Loa (eye worm)	carbonic anhydrase 3	0.5466	1	1
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0119	0.0152	0.0125
Onchocerca volvulus		0.006	0.0043	0.5
Mycobacterium ulcerans	carbonic anhydrase	0.3479	0.6341	1
Schistosoma mansoni	protein kinase	0.0301	0.0488	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0027	0.0014
Schistosoma mansoni	hypothetical protein	0.0331	0.0544	0.0521
Echinococcus granulosus	expressed conserved protein	0.0112	0.0139	0.0112
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.2738	0.4975	0.4969
Giardia lamblia	Kinase, STE STE20	0.0301	0.0488	0.5
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0301	0.0488	0.0475
Brugia malayi	CHE-14 protein	0.0051	0.0027	0.0014
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.2738	0.4975	0.4969
Loa Loa (eye worm)	hypothetical protein	0.006	0.0043	0.003
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0135	0.0183	0.0387
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0301	0.0488	0.0488
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.0098	0.0071
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.0098	0.0071
Schistosoma mansoni	carbonic anhydrase	0.3479	0.6341	0.6332
Schistosoma mansoni	hypothetical protein	0.2738	0.4975	0.4963
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0119	0.0152	0.0128
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0119	0.0152	0.0128
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0027	0.0014
Loa Loa (eye worm)	hypothetical protein	0.3931	0.7173	0.717
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0098	0.0074
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.0156	0.0132
Echinococcus multilocularis	carbonic anhydrase	0.2738	0.4975	0.4961
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0301	0.0488	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0049	0.0036
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0052	0.0029	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0152	0.0139
Schistosoma mansoni	carbonic anhydrase	0.2738	0.4975	0.4963
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0052	0.0029	0.0001
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0246	0.022
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.209	0.3782	0.9421
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0246	0.022
Echinococcus multilocularis	geminin	0.0331	0.0544	0.0518
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.0098	0.0071
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0152	0.0125
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.5466	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.1737	0.1714
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.2738	0.4975	0.4969
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0119	0.0152	0.0125
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.0098	0.0071
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0301	0.0488	0.0475
Loa Loa (eye worm)	hypothetical protein	0.2738	0.4975	0.4969
Toxoplasma gondii	hypothetical protein	0.2738	0.4975	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0119	0.0152	0.0128
Echinococcus granulosus	dual specificity mitogen activated protein	0.0301	0.0488	0.0462
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0257	0.0407	0.0407
Mycobacterium ulcerans	hypothetical protein	0.0135	0.0183	0.0244
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.1264	0.2262	0.5604
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0079	0.0079	0.0055
Echinococcus granulosus	carbonic anhydrase II	0.5466	1	1
Echinococcus granulosus	carbonic anhydrase	0.2738	0.4975	0.4961
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.2738	0.4975	0.4969
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0152	0.0125
Trichomonas vaginalis	STE family protein kinase	0.0301	0.0488	0.0757
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.5466	1	1
Echinococcus granulosus	geminin	0.0331	0.0544	0.0518
Leishmania major	carbonic anhydrase-like protein	0.5466	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.5466	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0257	0.0407	0.0407
Schistosoma mansoni	aldehyde dehydrogenase	0.0052	0.0029	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0465	0.079	0.0778
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0043	0.0019
Leishmania major	carbonic anhydrase family protein, putative	0.3479	0.6341	0.6331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0098	0.0074
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.5466	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0052	0.0029	0.0005
Schistosoma mansoni	carbonic anhydrase-related	0.2738	0.4975	0.4963
Entamoeba histolytica	carbonic anhydrase, putative	0.3479	0.6341	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0079	0.0079	0.0055
Echinococcus granulosus	carbonic anhydrase	0.2738	0.4975	0.4961
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0098	0.0074
Echinococcus multilocularis	carbonic anhydrase II	0.5466	1	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.3479	0.6341	0.5
Loa Loa (eye worm)	hypothetical protein	0.0465	0.079	0.0778
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.0098	0.0085
Echinococcus granulosus	tumor protein p63	0.0408	0.0685	0.0659
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0139	0.0112
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0079	0.0079	0.0085
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.2738	0.4975	0.4969
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0152	0.0139
Schistosoma mansoni	hypothetical protein	0.0331	0.0544	0.0521
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0257	0.0407	0.0407
Toxoplasma gondii	aldehyde dehydrogenase	0.0052	0.0029	0.0038
Echinococcus granulosus	muscleblind protein	0.0465	0.079	0.0765
Plasmodium falciparum	carbonic anhydrase	0.2738	0.4975	0.5
Leishmania major	mitochondrial DNA polymerase beta	0.0257	0.0407	0.0379
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0119	0.0152	0.0128
Mycobacterium ulcerans	carbonic anhydrase	0.3354	0.611	0.9634
Brugia malayi	Muscleblind-like protein	0.0465	0.079	0.0778
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0122	0.0157	0.0157
Echinococcus granulosus	carbonic anhydrase	0.2738	0.4975	0.4961
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.5466	1	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0119	0.0152	0.0125
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.0098	0.0085
Trichomonas vaginalis	conserved hypothetical protein	0.3354	0.611	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0122	0.0157	0.0157

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 27.2 %	Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry	ChEMBL.	22881866
Inhibition (binding)	= 46.7 %	Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry	ChEMBL.	22881866
Ki (binding)	= 64 uM	Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry	ChEMBL.	22881866

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL2172256

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1679898