TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.973 | Formula: C25H29ClN4O7
H donors: 1 H acceptors: 5 LogP: 2.85 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCO/C(=C/1\C(=NC(=C(C1c1ccccc1Cl)C(=O)OC)C)COCCn1nncc1C(=O)OCC)/O
InChi: 1S/C25H29ClN4O7/c1-5-36-23(31)19-13-27-29-30(19)11-12-35-14-18-22(25(33)37-6-2)21(16-9-7-8-10-17(16)26)20(15(3)28-18)24(32)34-4/h7-10,13,21,33H,5-6,11-12,14H2,1-4H3/b25-22+
InChiKey: TZYKWWVUZQVDQR-YYDJUVGSSA-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
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0068	0.0554	0.0554
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0068	0.0554	0.1444
Brugia malayi	Steroid receptor seven-up type 2	0.0068	0.0554	0.0554
Loa Loa (eye worm)	carboxylesterase	0.0151	0.1826	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0068	0.0554	0.1444
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0068	0.0554	0.0554
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0068	0.0554	0.1444
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0068	0.0554	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1826	0.1826
Schistosoma mansoni	nuclear hormone receptor	0.0068	0.0554	0.1444
Loa Loa (eye worm)	steroid hormone receptor	0.0068	0.0554	0.0554
Schistosoma mansoni	retinoic acid receptor RXR	0.0068	0.0554	0.1444
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0685	1	1
Giardia lamblia	Synaptic glycoprotein SC2	0.0283	0.3836	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0068	0.0554	0.1444
Mycobacterium tuberculosis	Probable oxidoreductase	0.0281	0.3804	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0068	0.0554	0.1444
Onchocerca volvulus	Bile acid receptor homolog	0.0068	0.0554	0.1444
Schistosoma mansoni	thyroid hormone receptor	0.0068	0.0554	0.1444
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0036	0.0059	0.0059
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0283	0.3836	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0068	0.0554	0.1444
Brugia malayi	steroid hormone receptor	0.0068	0.0554	0.0554
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0068	0.0554	0.1444
Brugia malayi	hypothetical protein	0.0036	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Brugia malayi	Carboxylesterase family protein	0.0151	0.1826	0.1826
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0068	0.0554	0.0554
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0068	0.0554	0.1444
Onchocerca volvulus	Protein ultraspiracle homolog	0.0068	0.0554	0.1444
Schistosoma mansoni	RAR-like nuclear receptor	0.0068	0.0554	0.1444
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0068	0.0554	0.1444
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0068	0.0554	0.0554
Plasmodium vivax	polyprenol reductase, putative	0.0283	0.3836	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0068	0.0554	0.0554
Brugia malayi	nuclear hormone receptor	0.0068	0.0554	0.0554
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0068	0.0554	0.1444
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0059	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0068	0.0554	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0283	0.3836	0.3836
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0283	0.3836	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0068	0.0554	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1826	0.1826
Echinococcus multilocularis	acetylcholinesterase	0.0151	0.1826	0.476
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0068	0.0554	0.0554
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0036	0.0059	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0283	0.3836	0.3836
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0068	0.0554	0.1444
Schistosoma mansoni	thyroid hormone receptor	0.0068	0.0554	0.1444
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0283	0.3836	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0068	0.0554	0.0554
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0068	0.0554	0.0554
Brugia malayi	hypothetical protein	0.0036	0.0059	0.0059
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0151	0.1826	0.476
Echinococcus granulosus	FTZ F1 alpha	0.0068	0.0554	0.1444
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0217	0.0566
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0059
Echinococcus granulosus	ecdysone induced protein 78C	0.0068	0.0554	0.1444
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0217	0.0566
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0283	0.3836	1
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0685	1	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0283	0.3836	0.2554
Brugia malayi	nuclear receptor RXR	0.0036	0.0059	0.0059
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0059	0.0059
Brugia malayi	nuclear receptor NHR-88	0.0068	0.0554	0.0554
Onchocerca volvulus		0.0283	0.3836	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0217	0.0217
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0036	0.0059	0.0155
Brugia malayi	ecdysteroid receptor	0.0068	0.0554	0.0554
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0283	0.3836	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0068	0.0554	0.1444
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0283	0.3836	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0068	0.0554	0.1444
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0059
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0217	0.0217
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0217	0.0566
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0068	0.0554	0.1444
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0685	1	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0685	1	1
Plasmodium falciparum	polyprenol reductase, putative	0.0283	0.3836	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0151	0.1826	0.476
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0068	0.0554	0.0554
Echinococcus granulosus	carboxylesterase 5A	0.0151	0.1826	0.476
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0068	0.0554	0.0554
Echinococcus multilocularis	FTZ F1 alpha	0.0068	0.0554	0.1444
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0068	0.0554	0.1444
Brugia malayi	photoreceptor-specific nuclear receptor	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0068	0.0554	0.0554
Echinococcus granulosus	acetylcholinesterase	0.0151	0.1826	0.476
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0068	0.0554	0.0554
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0068	0.0554	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0068	0.0554	0.1444
Loa Loa (eye worm)	acetylcholinesterase 1	0.0151	0.1826	0.1826
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0217	0.0566
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0217	0.0566
Echinococcus granulosus	acetylcholinesterase	0.0151	0.1826	0.476
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0217	0.0566
Schistosoma mansoni	coup transcription factor	0.0068	0.0554	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0059
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0217	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Brugia malayi	Nuclear hormone receptor-like 1	0.0068	0.0554	0.0554
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0068	0.0554	0.1444
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0068	0.0554	0.1444
Onchocerca volvulus		0.0068	0.0554	0.1444
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0068	0.0554	0.0554
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0036	0.0059	0.0155
Mycobacterium ulcerans	hypothetical protein	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0059	0.0059
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0036	0.0059	0.0155
Brugia malayi	Synaptic glycoprotein SC2	0.0283	0.3836	0.3836
Brugia malayi	Carboxylesterase family protein	0.0151	0.1826	0.1826
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0283	0.3836	0.2554
Echinococcus multilocularis	acetylcholinesterase	0.0151	0.1826	0.476
Echinococcus multilocularis	ecdysone induced protein 78C	0.0068	0.0554	0.1444
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0685	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0068	0.0554	0.1444
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0068	0.0554	0.0554
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0283	0.3836	0.5
Echinococcus granulosus	synaptic glycoprotein sc2	0.0283	0.3836	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0068	0.0554	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0554	0.0554
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0068	0.0554	0.0554

Activities

Activity type	Activity value	Assay description	Source	Reference
Log IC50 (functional)	= 7	Concentration required to block Ca+2-induced contraction of K+ depolarized rat aorta	ChEMBL.	2342074
pIC25 (functional)	= 6.9	Concentration required to depress contraction in the Langendorff-perfused guinea pig heart	ChEMBL.	2342074
Selectivity index (functional)	= 1.3	Ratio of pIC50 of rat aorta to pIC25 of guinea pig	ChEMBL.	2342074

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: CHEMBL300088

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 76223