TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 277.749 | Formula: C14H16ClN3O
H donors: 1 H acceptors: 2 LogP: 2.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)C(=O)NCCCn1ccnc1C
InChi: 1S/C14H16ClN3O/c1-11-16-7-9-18(11)8-3-6-17-14(19)12-4-2-5-13(15)10-12/h2,4-5,7,9-10H,3,6,8H2,1H3,(H,17,19)
InChiKey: XGKVTOXWACSBOO-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

No synonyms found for this compound

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
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.001	0.001
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0079	0.0079
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0024	0.0061	0.0061
Echinococcus granulosus	geminin	0.0172	0.0854	0.0854
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0061	0.0061
Schistosoma mansoni	coup transcription factor	0.0024	0.0061	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0061	0.0061
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0133	0.0133
Echinococcus multilocularis	tumor protein p63	0.0343	0.1772	0.1772
Echinococcus granulosus	thymidylate synthase	0.1876	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0106	0.0106
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0061	0.0061
Echinococcus multilocularis	lamin dm0	0.0027	0.0079	0.0079
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0128	0.0128
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0061	0.0061
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0061	0.0061
Schistosoma mansoni	hypothetical protein	0.0036	0.0128	0.0128
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0061	0.0061
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0061	0.0061
Echinococcus multilocularis	musashi	0.0027	0.0079	0.0079
Brugia malayi	follicle stimulating hormone receptor	0.0237	0.1206	0.1206
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1876	1	0.5
Mycobacterium ulcerans	thymidylate synthase	0.1876	1	0.5
Loa Loa (eye worm)	thymidylate synthase	0.1876	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1876	1	0.5
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1876	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.024	0.1219	0.1219
Echinococcus granulosus	lamin	0.0027	0.0079	0.0079
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0061	0.0061
Brugia malayi	Nuclear hormone receptor-like 1	0.0024	0.0061	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0024	0.0061	0.0061
Echinococcus granulosus	survival motor neuron protein 1	0.024	0.1219	0.1219
Echinococcus granulosus	lamin dm0	0.0027	0.0079	0.0079
Schistosoma mansoni	hypothetical protein	0.0172	0.0854	0.0854
Entamoeba histolytica	hypothetical protein	0.0036	0.0128	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0061	0.0061
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0061	0.0061
Schistosoma mansoni	lamin	0.0027	0.0079	0.0079
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0003	0.0003
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0024	0.0061	0.0061
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0194	0.0194
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0061	0.0061
Brugia malayi	ecdysteroid receptor	0.0024	0.0061	0.0061
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0061	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0061	0.0061
Brugia malayi	Steroid receptor seven-up type 2	0.0024	0.0061	0.0061
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0061	0.0061
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.001	0.001
Echinococcus multilocularis	survival motor neuron protein 1	0.024	0.1219	0.1219
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0061	0.0061
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1876	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0079	0.0079
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0079	0.0079
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0061	0.0061
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0061	0.0061
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1876	1	0.5
Echinococcus granulosus	intermediate filament protein	0.0027	0.0079	0.0079
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0061	0.0061
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0061	0.0061
Onchocerca volvulus		0.0049	0.0194	0.0134
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0024	0.0061	0.0061
Brugia malayi	hypothetical protein	0.0892	0.4721	0.4721
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0061	0.0061
Echinococcus granulosus	tumor protein p63	0.0343	0.1772	0.1772
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1876	1	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0061	0.0061
Entamoeba histolytica	hypothetical protein	0.0036	0.0128	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1876	1	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0003	0.0003
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0133	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0061	0.0061
Brugia malayi	hypothetical protein	0.024	0.1219	0.1219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0061	0.0061
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0194	0.0194
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0061	0.0061
Schistosoma mansoni	lamin	0.0027	0.0079	0.0079
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0061	0.0061
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0237	0.1206	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Entamoeba histolytica	hypothetical protein	0.0036	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0076	0.0076
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Entamoeba histolytica	hypothetical protein	0.0036	0.0128	0.5
Onchocerca volvulus		0.005	0.0201	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0128	0.0128
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1876	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0133	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0061	0.0061
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0133	0.0133
Brugia malayi	photoreceptor-specific nuclear receptor	0.0024	0.0061	0.0061
Echinococcus multilocularis	geminin	0.0172	0.0854	0.0854
Brugia malayi	steroid hormone receptor	0.0024	0.0061	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0024	0.0061	0.0061
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0061	0.0061
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0061	0.0061
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0003	0.0003
Onchocerca volvulus		0.1876	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0061	0.0061
Echinococcus multilocularis	thymidylate synthase	0.1876	1	1
Brugia malayi	intermediate filament protein	0.0027	0.0079	0.0079
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0061	0.0061
Schistosoma mansoni	hypothetical protein	0.0049	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0079	0.0079
Brugia malayi	hypothetical protein	0.0036	0.0128	0.0128
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0061	0.0061
Brugia malayi	nuclear hormone receptor	0.0024	0.0061	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0061	0.0061
Onchocerca volvulus		0.0027	0.0079	0.0018
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0079	0.0079
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0128	0.0128
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0061	0.0061
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0061	0.0061
Onchocerca volvulus		0.0027	0.0079	0.0018
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.005	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0024	0.0061	0.0061
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0151	0.0151
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0061	0.0061
Trichomonas vaginalis	conserved hypothetical protein	0.0892	0.4721	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1876	1	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0061	0.0061
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0061	0.0061
Schistosoma mansoni	hypothetical protein	0.0172	0.0854	0.0854
Echinococcus multilocularis	lamin	0.0027	0.0079	0.0079
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0061	0.0061
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0201	0.0201
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0151	0.0151

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	NA 0	Antihypertensive activity in spontaneously hypertensive rats tested at 100 mg/kg po/day for 2 days	ChEMBL.	3959030
Inhibition (binding)	= 59 %	Inhibitory activity for thromboxane synthetase determined by TXB2 levels in platelets from spontaneously hypertensive rats.	ChEMBL.	3959030
Inhibition (binding)	= 59 %	Inhibitory activity for thromboxane synthetase determined by TXB2 levels in platelets from spontaneously hypertensive rats.	ChEMBL.	3959030

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: CHEMBL149920

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 259433