TDR Targets

Basic information

Technical information

TDR Targets ID: 409996
Name: cyclopentyl N-[(2S,3S)-3-[4-[[3-methyl-4-(3-m ethylphenyl)piperazin-1-yl]methyl]triazol-1-y l]-1,4-diphenylbutan-2-yl]carbamate
MW: 606.8 | Formula: C37H46N6O2
H donors: 1 H acceptors: 3 LogP: 6.88 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H]([C@@H](n1nnc(c1)CN1CCN(C(C1)C)c1cccc(c1)C)Cc1ccccc1)Cc1ccccc1)OC1CCCC1
InChi: 1S/C37H46N6O2/c1-28-12-11-17-33(22-28)42-21-20-41(25-29(42)2)26-32-27-43(40-39-32)36(24-31-15-7-4-8-16-31)35(23-30-13-5-3-6-14-30)38-37(44)45-34-18-9-10-19-34/h3-8,11-17,22,27,29,34-36H,9-10,18-21,23-26H2,1-2H3,(H,38,44)/t29?,35-,36-/m0/s1
InChiKey: NXKYYPYYOUULJN-FDDLKMSXSA-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

cyclopentyl N-[(1S,2S)-1-benzyl-2-[4-[[3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]triazol-1-yl]-3-phenyl-propyl]carbamate
N-[(1S,2S)-1-benzyl-2-[4-[[3-methyl-4-(m-tolyl)-1-piperazinyl]methyl]-1-triazolyl]-3-phenylpropyl]carbamic acid cyclopentyl ester
cyclopentyl N-[(2S,3S)-3-[4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]-1,4-diphenyl-butan-2-yl]carbamate
N-[(1S,2S)-1-benzyl-2-[4-[[3-methyl-4-(m-tolyl)piperazino]methyl]triazol-1-yl]-3-phenyl-propyl]carbamic acid cyclopentyl ester
cyclopentyl N-[(2S,3S)-3-[4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-di(phenyl)butan-2-yl]carbamate
cyclopentyl N-[(1S,2S)-2-[4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-3-phenyl-1-(phenylmethyl)propyl]carbamate
N-[(1S,2S)-2-[4-[[3-methyl-4-(3-methylphenyl)-1-piperazinyl]methyl]-1-triazolyl]-3-phenyl-1-(phenylmethyl)propyl]carbamic acid cyclopentyl ester
N-[(1S,2S)-1-(benzyl)-2-[4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-3-phenyl-propyl]carbamic acid cyclopentyl ester
cyclopentyl N-[(2S,3S)-3-[4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]-1,4-di(phenyl)butan-2-yl]carbamate
AIDS-470569
AIDS470569
{1-Benzyl-2-[4-(3-methyl-4-m-tolyl-piperazin-1-ylmethyl)-[1,2,3]triazol-1-yl]-3-phenyl-propyl}-carbamic acid cyclopentyl ester

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
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1119	1	1
Schistosoma mansoni	hypothetical protein	0.0016	0.002	0.002
Echinococcus multilocularis	dihydrofolate reductase	0.1119	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Echinococcus granulosus	dihydrofolate reductase	0.1119	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.02	0.0181
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.002	0.002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	0.0059
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0324	0.0305
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0279	0.026
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0601	0.5313	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1119	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.0946	0.0928
Schistosoma mansoni	hypothetical protein	0.0016	0.002	0.002
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0279	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0279	0.026
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0183	0.0164
Brugia malayi	hypothetical protein	0.0036	0.02	0.0181
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0051	0.0032
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0183	0.0164
Brugia malayi	Zinc finger, C2H2 type family protein	0.0306	0.2642	0.2628
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0336	1
Echinococcus multilocularis	thymidylate synthase	0.0106	0.0839	0.0821
Echinococcus granulosus	thymidylate synthase	0.0106	0.0839	0.0821
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0306	0.2642	0.2628
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0279	0.0489
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0601	0.5313	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0051	0.5
Brugia malayi	MH2 domain containing protein	0.0118	0.0946	0.0928
Entamoeba histolytica	hypothetical protein	0.0036	0.02	1
Leishmania major	DNA polymerase eta, putative	0.0044	0.0279	0.0489
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1119	1	1
Leishmania major	DNA polymerase eta, putative	0.0031	0.016	0.0264
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	0.0059
Loa Loa (eye worm)	dihydrofolate reductase	0.1119	1	1
Onchocerca volvulus		0.0106	0.0839	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0051	0.0051
Loa Loa (eye worm)	thymidylate synthase	0.0106	0.0839	0.0821
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.0946	0.0928
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0106	0.0839	0.0839
Brugia malayi	Dihydrofolate reductase	0.1119	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0051	0.0031
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0051	0.0031
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.016	0.0264
Trypanosoma brucei	unspecified product	0.0019	0.0051	0.0059
Loa Loa (eye worm)	zinc finger protein	0.0306	0.2642	0.2628
Schistosoma mansoni	dihydrofolate reductase	0.1119	1	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Brugia malayi	thymidylate synthase	0.0106	0.0839	0.0821
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Brugia malayi	hypothetical protein	0.0051	0.0336	0.0316
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	0.0059
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0324	0.0305
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Schistosoma mansoni	hypothetical protein	0.0034	0.0183	0.0183
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.02	0.0181
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0324	0.0305
Schistosoma mansoni	hypothetical protein	0.0016	0.002	0.002
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0051	0.0032
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0601	0.5313	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0051	0.0336	0.0596
Echinococcus granulosus	dna polymerase eta	0.0044	0.0279	0.026
Echinococcus granulosus	zinc finger transcription factor gli2	0.0306	0.2642	0.2628
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0051	0.0032
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0051	0.0032
Schistosoma mansoni	hypothetical protein	0.0036	0.02	0.02
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0601	0.5313	1
Mycobacterium ulcerans	thymidylate synthase	0.0106	0.0839	0.0792
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0051	0.0059
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0051	0.0032
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Chlamydia trachomatis	dihydrofolate reductase	0.1119	1	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Entamoeba histolytica	hypothetical protein	0.0036	0.02	1
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0279	0.0279
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0051	0.0032
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0279	0.026
Entamoeba histolytica	hypothetical protein	0.0036	0.02	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0601	0.5313	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0106	0.0839	0.0821
Entamoeba histolytica	hypothetical protein	0.0036	0.02	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0324	0.0305
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.016	0.0264
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.02	0.02
Schistosoma mansoni	hypothetical protein	0.0016	0.002	0.002
Mycobacterium tuberculosis	Hypothetical protein	0.0051	0.0336	0.0316
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0601	0.5313	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 55 %	Inhibition of HIV1 protease at 5 uM	ChEMBL.	17181152
Inhibition (binding)	= 55 %	Inhibition of HIV1 protease at 5 uM	ChEMBL.	17181152

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

PubChem: 16098646

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 409996