TDR Targets

Basic information

Technical information

TDR Targets ID: 1608882
Name: 3-naphthalen-1-yl-1-[3-[4-[3-(naphthalen-1-yl carbamoylamino)propyl]piperazin-1-yl]propyl]u rea
MW: 538.683 | Formula: C32H38N6O2
H donors: 4 H acceptors: 2 LogP: 4.69 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cccc2c1cccc2)NCCCN1CCN(CC1)CCCNC(=O)Nc1cccc2c1cccc2
InChi: 1S/C32H38N6O2/c39-31(35-29-15-5-11-25-9-1-3-13-27(25)29)33-17-7-19-37-21-23-38(24-22-37)20-8-18-34-32(40)36-30-16-6-12-26-10-2-4-14-28(26)30/h1-6,9-16H,7-8,17-24H2,(H2,33,35,39)(H2,34,36,40)
InChiKey: JLVXZOXKBTUPCY-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

3-(1-naphthyl)-1-[3-[4-[3-(1-naphthylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea
3-(1-naphthyl)-1-[3-[4-[3-[[(1-naphthylamino)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]urea
NCI60_029417
NSC682234

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
Schistosoma mansoni	peptidase Clp (S14 family)	0.0094	0.0156	0.0147
Schistosoma mansoni	prolyl 4-hydroxylase alpha subunit 1	0.0091	0.0149	0.014
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	0.0091	0.0149	0.0263
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0094	0.0156	0.412
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Toxoplasma gondii	tetratricopeptide repeat-containing protein	0.0091	0.0149	0.0263
Plasmodium vivax	plasmepsin V, putative	0.0197	0.0366	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Plasmodium falciparum	plasmepsin V	0.0197	0.0366	1
Loa Loa (eye worm)	hypothetical protein	0.0197	0.0366	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0197	0.0366	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Toxoplasma gondii	aspartyl protease	0.0197	0.0366	0.0672
Trypanosoma brucei	2OG-Fe(II) oxygenase superfamily, putative	0.0091	0.0149	1
Toxoplasma gondii	hypothetical protein	0.0033	0.0029	0.0038
Brugia malayi	MH2 domain containing protein	0.0144	0.0258	0.6976
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0062	0.0089	1
Trypanosoma cruzi	cytochrome P450, putative	0.0033	0.003	0.1509
Echinococcus granulosus	peptidase Clp S14 family	0.0062	0.0089	0.2251
Schistosoma mansoni	cathepsin D (A01 family)	0.0197	0.0366	0.0357
Onchocerca volvulus		0.0197	0.0366	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0033	0.0029	0.0564
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0033	0.0029	0.0564
Brugia malayi	aspartic protease BmAsp-2, identical	0.0197	0.0366	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0076	0.0067
Plasmodium falciparum	plasmepsin III	0.0197	0.0366	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0094	0.0156	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Brugia malayi	aspartic protease BmAsp-1, identical	0.0197	0.0366	1
Loa Loa (eye worm)	CYP4Cod1	0.0033	0.003	0.0826
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0076	0.1868
Plasmodium falciparum	plasmepsin I	0.0197	0.0366	1
Plasmodium vivax	aspartyl proteinase, putative	0.0197	0.0366	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0197	0.0366	1
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	0.0091	0.0149	0.0263
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0076	0.0067
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0197	0.0366	0.0672
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	0.5
Plasmodium falciparum	plasmepsin VIII, putative	0.0197	0.0366	1
Leishmania major	cytochrome p450-like protein	0.0033	0.003	0.1509
Loa Loa (eye worm)	hypothetical protein	0.0197	0.0366	1
Brugia malayi	Pepsin A precursor	0.0197	0.0366	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0076	0.0067
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0258	0.7052
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.003	0.0826
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	1
Trypanosoma cruzi	2OG-Fe(II) oxygenase superfamily, putative	0.0091	0.0149	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.0156	0.0277
Schistosoma mansoni	cathepsin D (A01 family)	0.0197	0.0366	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0149	0.4071
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0076	0.1868
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0094	0.0156	0.412
Plasmodium falciparum	plasmepsin IV	0.0197	0.0366	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0076	0.1868
Brugia malayi	Cytochrome P450 family protein	0.0033	0.003	0.0591
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0062	0.0089	0.4744
Brugia malayi	hypothetical protein	0.0197	0.0366	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0149	0.4071
Leishmania major	hypothetical protein, unknown function	0.0091	0.0149	1
Plasmodium falciparum	plasmepsin VI	0.0197	0.0366	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0197	0.0366	1
Onchocerca volvulus		0.0197	0.0366	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0076	0.1868
Loa Loa (eye worm)	hypothetical protein	0.0197	0.0366	1
Toxoplasma gondii	hypoxia- inducible factor prolyl hydroxylase (phd2), putative	0.0091	0.0149	0.0263
Plasmodium vivax	aspartyl protease, putative	0.0197	0.0366	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Trypanosoma cruzi	2OG-Fe(II) oxygenase superfamily, putative	0.0091	0.0149	1
Plasmodium falciparum	plasmepsin VII	0.0197	0.0366	1
Echinococcus multilocularis	prolyl 4 hydroxylase subunit alpha 1	0.0091	0.0149	0.3919
Plasmodium vivax	aspartyl proteinase, putative	0.0197	0.0366	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.0156	0.0277
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0197	0.0366	0.0672
Brugia malayi	Probable ClpP-like protease	0.0094	0.0156	0.412
Trypanosoma cruzi	cytochrome P450, putative	0.0033	0.003	0.1509
Plasmodium falciparum	plasmepsin IX	0.0197	0.0366	1
Plasmodium vivax	aspartyl protease, putative	0.0197	0.0366	1
Plasmodium vivax	plasmepsin IV, putative	0.0197	0.0366	1
Brugia malayi	Cytochrome P450 family protein	0.0033	0.003	0.0591
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0023	0.0009	0.0249
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	1
Toxoplasma gondii	oxidoreductase, 2OG-Fe(II) oxygenase family protein	0.2614	0.5316	1
Plasmodium vivax	aspartyl protease, putative	0.0197	0.0366	1
Plasmodium falciparum	plasmepsin II	0.0197	0.0366	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0197	0.0366	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0062	0.0089	0.2251
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0258	0.7052
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0076	0.2071
Loa Loa (eye worm)	prolyl 4-hydroxylase 2	0.0091	0.0149	0.4071
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0033	0.0029	0.137
Brugia malayi	prolyl 4-hydroxylase	0.0091	0.0149	0.3919
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0197	0.0366	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0023	0.0009	0.5
Toxoplasma gondii	aspartyl protease ASP3	0.0197	0.0366	0.0672
Plasmodium falciparum	plasmepsin X	0.0197	0.0366	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0076	0.1868
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Trypanosoma brucei	cytochrome P450, putative	0.0033	0.003	0.1509
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0197	0.0366	1
Leishmania major	hypothetical protein, conserved	0.0091	0.0149	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0033	0.003	0.1436
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0197	0.0366	0.0357
Echinococcus granulosus	prolyl 4 hydroxylase subunit alpha 1	0.0091	0.0149	0.3919
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0062	0.0089	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0156	0.4266
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0094	0.0156	0.412
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.003	0.0826
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0156	0.412
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0023	0.0009	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.0197	0.0366	0.0672
Loa Loa (eye worm)	aspartyl protease 6	0.0197	0.0366	1
Brugia malayi	hypothetical protein	0.0197	0.0366	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.501	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.859	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.806	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.791	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.789	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.789	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.788	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.781	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.781	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.772	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.744	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1983754

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 1608882