TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 946.248 | Formula: C49H35Cl3N4O8S
H donors: 5 H acceptors: 6 LogP: 10.11 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: S=C(Nc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)NNC(=O)c1cccc(c1)/C=C/c1ccc(cc1Cl)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
InChi: 1S/C49H35Cl3N4O8S/c1-25(2)46-37(45(56-64-46)44-38(50)7-4-8-39(44)51)24-62-32-15-11-27(40(52)23-32)10-9-26-5-3-6-28(19-26)47(59)54-55-49(65)53-29-12-16-33(36(20-29)48(60)61)43-34-17-13-30(57)21-41(34)63-42-22-31(58)14-18-35(42)43/h3-23,25,57H,24H2,1-2H3,(H,54,59)(H,60,61)(H2,53,55,65)/b10-9+
InChiKey: KIKQEWIBMAXBON-MDZDMXLPSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 1, group H, member 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0333	0.1151
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0333	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Echinococcus granulosus	basement membrane specific heparan sulfate	0.0009	0.0166	0.0574
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0752	0.5
Toxoplasma gondii	thioredoxin reductase	0.0056	0.2874	1
Loa Loa (eye worm)	low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0009	0.0166	0.0166
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0333	0.1151
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Echinococcus granulosus	basement membrane specific heparan sulfate	0.0009	0.0166	0.0574
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0333	0.0333
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0019	0.0752	0.5
Plasmodium falciparum	thioredoxin reductase	0.0056	0.2874	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0333	0.1159
Trichomonas vaginalis	glutathione reductase, putative	0.0019	0.0752	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0333	0.1159
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Mycobacterium tuberculosis	Probable oxidoreductase	0.0142	0.7859	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0128	0.7033	0.8837
Brugia malayi	glutathione reductase	0.0056	0.2874	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0166	0.0166
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0009	0.0166	0.0574
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0333	0.1151
Brugia malayi	Low-density lipoprotein receptor-related protein, putative	0.0009	0.0166	0.0578
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.2874	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0333	0.0333
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0333	0.1159
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0333	0.1151
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0333	0.0333
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0009	0.0166	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0333	0.1159
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0014	0.0454	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0333	0.1151
Treponema pallidum	NADH oxidase	0.0019	0.0752	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0333	0.1151
Echinococcus multilocularis	Low density lipoprotein receptor, class A, cysteine rich	0.0009	0.0166	0.0574
Loa Loa (eye worm)	calcium binding EGF domain-containing protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0333	0.1151
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0333	1
Echinococcus multilocularis	Low density lipoprotein receptor, class A, cysteine rich	0.0009	0.0166	0.0574
Trichomonas vaginalis	mercuric reductase, putative	0.0019	0.0752	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0333	0.1151
Onchocerca volvulus		0.0012	0.0333	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0333	0.1159
Schistosoma mansoni	coup transcription factor	0.0012	0.0333	0.0333
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0333	0.1159
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0333	0.1151
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0009	0.0166	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Mycobacterium tuberculosis	Probable reductase	0.0128	0.7033	0.8837
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0019	0.0752	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0333	0.0333
Echinococcus multilocularis	Low density lipoprotein receptor, class A, cysteine rich	0.0009	0.0166	0.0574
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0333	0.1159
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0019	0.0752	0.2617
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0019	0.0752	0.26
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0333	0.1151
Schistosoma mansoni	hypothetical protein	0.0009	0.0166	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0333	0.1159
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0128	0.7033	0.8837
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0014	0.0454	0.1578
Echinococcus granulosus	5'partial\|Low density lipoprotein receptor class A cysteine rich	0.0009	0.0166	0.0574
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0019	0.0752	0.5
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	thioredoxin reductase	0.0056	0.2874	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0333	0.0333
Plasmodium falciparum	glutathione reductase	0.0056	0.2874	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0333	0.1151
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0333	0.1159
Brugia malayi	CUB domain containing protein	0.0009	0.0166	0.0578
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0333	0.1159
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0128	0.7033	0.8837
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.2893	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0333	0.1151
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0333	0.1159
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0333	0.1151
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0333	0.1159
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0019	0.0752	0.5
Echinococcus multilocularis	low density lipoprotein receptor (ldl)	0.0009	0.0166	0.0574
Echinococcus granulosus	low density lipoprotein receptor ldl	0.0009	0.0166	0.0574
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0333	0.1159
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0333	0.1151
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0333	0.0333
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Brugia malayi	Calcium binding EGF domain containing protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0333	0.1159
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0333	0.1159
Leishmania major	trypanothione reductase	0.0056	0.2874	1
Echinococcus granulosus	low density lipoprotein receptor protein	0.0009	0.0166	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0333	0.1151
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0.0752	0.5
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0009	0.0166	0.0578
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Brugia malayi	steroid hormone receptor	0.0012	0.0333	0.1159
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0752	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.2893	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0333	0.1159
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0333	0.1151
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0009	0.0166	0.0574
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0333	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Mycobacterium tuberculosis	Probable dehydrogenase	0.0128	0.7033	0.8837
Echinococcus multilocularis	low density lipoprotein receptor (ldl)	0.0009	0.0166	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0009	0.0166	0.0578
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0333	0.0333
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.2874	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0019	0.0752	0.0752
Brugia malayi	ecdysteroid receptor	0.0012	0.0333	0.1159
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0128	0.7033	0.8837
Loa Loa (eye worm)	glutathione reductase	0.0056	0.2874	1
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0009	0.0166	0.0166
Echinococcus granulosus	Low density lipoprotein receptor class A cysteine rich	0.0009	0.0166	0.0574
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0333	0.1159
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0333	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Echinococcus multilocularis	low density lipoprotein receptor protein	0.0009	0.0166	0.0574
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0142	0.7859	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0333	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0333	0.1159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0333	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0142	0.7859	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0056	0.2874	0.2985
Brugia malayi	basement membrane proteoglycan precursor	0.0009	0.0166	0.0578
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0333	0.0333
Brugia malayi	enteropeptidase precursor	0.0009	0.0166	0.0578
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0333	0.0333
Echinococcus granulosus	low density lipoprotein receptor ldl	0.0009	0.0166	0.0574
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0333	0.1159
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0142	0.7859	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0333	0.1159
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0333	0.0333
Brugia malayi	nuclear hormone receptor	0.0012	0.0333	0.1159
Brugia malayi	Low-density lipoprotein receptor domain class A containing protein	0.0009	0.0166	0.0578
Plasmodium vivax	glutathione reductase, putative	0.0056	0.2874	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0333	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Brugia malayi	Thioredoxin reductase	0.0056	0.2874	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0333	0.0333
Trypanosoma brucei	trypanothione reductase	0.0056	0.2874	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0019	0.0752	0.26
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0166	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0333	0.1159

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Binding affinity to human GTS-tagged FXR LBD using fluorescein-tagged SRC2-2 at 10 nM after 15 to 30 mins by TR-FRET assay in presence of GW4064	ChEMBL.	23688559
Activity (binding)		Binding affinity to human GTS-tagged FXR LBD using fluorescein-tagged SRC2-2 at 10 nM after 15 to 30 mins by TR-FRET assay	ChEMBL.	23688559
Activity (binding)		Binding affinity to human GTS-tagged FXR LBD using fluorescein-tagged SRC2-2 at 10 nM after 15 to 30 mins by TR-FRET assay in presence of fexaramine	ChEMBL.	23688559
EC50 (binding)	= 550 nM	Agonist activity at FXR (unknown origin)	ChEMBL.	27372840

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: CHEMBL2398426

Bibliographic References

2 literature references were 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 1763177