TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.877 | Formula: C21H14ClFN4O3S
H donors: 1 H acceptors: 5 LogP: 4.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1noc(n1)[C@@](S(=O)(=O)c1ccccc1)([C@H]1Cc2c(C1)c1c([nH]2)ccc(c1)Cl)F
InChi: 1S/C21H14ClFN4O3S/c22-13-6-7-17-16(10-13)15-8-12(9-18(15)25-17)21(23,20-26-19(11-24)27-30-20)31(28,29)14-4-2-1-3-5-14/h1-7,10,12,25H,8-9H2/t12-,21+/m1/s1
InChiKey: KUGVSWWEVJUUPC-GTJPDFRWSA-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 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0302	0.0302
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0302	0.0573
Giardia lamblia	Kinase, PLK	0.0107	0.5266	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0107	0.5266	0.5119
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0302	0.0302
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0302	0.0573
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1641	0.1641
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0302	0.0573
Loa Loa (eye worm)	pyruvate kinase	0.0008	0.0079	0.0079
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0302	0.0302
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.2436	0.2193
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0302	0.0573
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0038	0.1641	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0302	0.0302
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0302	0.0573
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0302	0.0573
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.1641	0.1641
Echinococcus multilocularis	pyruvate kinase	0.0038	0.1641	0.3117
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0302	0.0573
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Schistosoma mansoni	pyruvate kinase	0.0019	0.0678	0.1288
Brugia malayi	pyruvate kinase	0.0008	0.0079	0.0079
Plasmodium vivax	pyruvate kinase, putative	0.0038	0.1641	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1043	0.1043
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0107	0.5266	1
Schistosoma mansoni	pyruvate kinase	0.0038	0.1641	0.3117
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0302	0.0302
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0107	0.5266	0.5266
Echinococcus multilocularis	pyruvate kinase	0.003	0.1224	0.2325
Schistosoma mansoni	pyruvate kinase	0.0038	0.1641	0.3117
Brugia malayi	nuclear hormone receptor	0.0012	0.0302	0.0302
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0011	0.0261	0.0261
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0302	0.0573
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0302	0.0302
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0302	0.0573
Brugia malayi	pyruvate kinase, muscle isozyme	0.0008	0.0079	0.0079
Chlamydia trachomatis	pyruvate kinase	0.0038	0.1641	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0302	0.0573
Brugia malayi	steroid hormone receptor	0.0012	0.0302	0.0302
Echinococcus granulosus	pyruvate kinase	0.0019	0.0678	0.1288
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0302	0.0573
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.5266	1
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.2436	0.2193
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0302	0.0573
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0302	0.0302
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0302	0.0573
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0302	0.0573
Plasmodium falciparum	pyruvate kinase	0.0038	0.1641	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Echinococcus granulosus	pyruvate kinase	0.0019	0.0678	0.1288
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.1043	0.1043
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0302	0.0302
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0302	0.0573
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0302	0.0302
Mycobacterium ulcerans	pyruvate kinase	0.0038	0.1641	0.5
Trypanosoma brucei	polo-like protein kinase	0.0107	0.5266	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0038	0.1641	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0302	0.0573
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0302	0.0573
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0197	1	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0678	0.1288
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0302	0.0302
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0107	0.5266	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0302	0.0573
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0038	0.1641	0.1641
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.1641	0.1641
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0302	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0302	0.0302
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0302	0.0573
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0107	0.5266	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0302	0.0302
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0038	0.1641	0.1641
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0302	0.0302
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.1641	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0302	0.0302
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0302	0.0302
Brugia malayi	serine/threonine-protein kinase plk-2	0.0107	0.5266	0.5266
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0302	0.0573
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0678	0.1288
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0302	0.0573
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0302	0.0573
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0678	0.1288
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0302	0.0573
Toxoplasma gondii	pyruvate kinase PyK1	0.0038	0.1641	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0107	0.5266	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0302	0.0573
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.1641	0.1381
Echinococcus granulosus	pyruvate kinase	0.0038	0.1641	0.3117
Echinococcus multilocularis	pyruvate kinase	0.0038	0.1641	0.3117
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0302	0.0302
Trypanosoma cruzi	polo-like protein kinase, putative	0.0107	0.5266	1
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.1641	0.1641
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0302	0.0573
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0302	0.0573
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0302	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0302	0.0302
Onchocerca volvulus	Bile acid receptor homolog	0.0197	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0302	0.0302
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.1641	0.1381
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0302	0.0573
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0302	0.0573
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.5266	1
Echinococcus granulosus	pyruvate kinase	0.0038	0.1641	0.3117
Echinococcus granulosus	pyruvate kinase	0.0019	0.0678	0.1288
Schistosoma mansoni	kinase	0.0054	0.251	0.4767
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0107	0.5266	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0302	0.0573
Giardia lamblia	Pyruvate kinase	0.0038	0.1641	0.2099
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0302	0.0573
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0302	0.0302
Schistosoma mansoni	coup transcription factor	0.0012	0.0302	0.0573

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.16 uM	Transactivation of LXRalpha	ChEMBL.	19231176
IC50 (binding)	= 0.1 uM	Binding affinity to LXRalpha	ChEMBL.	19231176

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: CHEMBL453617

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 953652