TDR Targets

Basic information

Technical information

TDR Targets ID: 33330
Name: 2-fluoro-5-(2-sulfanylidenespiro[1H-indole-3, 1'-cyclohexane]-5-yl)benzonitrile
MW: 336.426 | Formula: C20H17FN2S
H donors: 0 H acceptors: 1 LogP: 5.02 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1F)c1ccc2c(c1)C1(CCCCC1)C(=N2)S
InChi: 1S/C20H17FN2S/c21-17-6-4-13(10-15(17)12-22)14-5-7-18-16(11-14)20(19(24)23-18)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,23,24)
InChiKey: KUYWLBZOIZDHSF-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

2-fluoro-5-(2'-thioxospiro[cyclohexane-1,3'-indoline]-5'-yl)benzonitrile
2-fluoro-5-(2'-thioxo-5'-spiro[cyclohexane-1,3'-indoline]yl)benzonitrile
2-fluoro-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzenecarbonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	progesterone receptor	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	AGC/RSK family serine/threonine kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	protein tyrosine kinase, putative	0.0005	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	1	1
Giardia lamblia	Kinase	0.0005	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0005	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	1	1
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Toxoplasma gondii	protein kinase	0.0005	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0005	0	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0009	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.0009	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Brugia malayi	steroid hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Plasmodium vivax	protein kinase, putative	0.0005	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Schistosoma mansoni	coup transcription factor	0.0009	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0005	0	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	1	1
Onchocerca volvulus		0.0009	1	1
Trichomonas vaginalis	TK family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	1	1
Trypanosoma cruzi	protein kinase, putative	0.0005	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0009	1	1
Plasmodium falciparum	protein kinase, putative	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	1	1
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0009	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	protein kinase atn1, putative	0.0005	0	0.5
Entamoeba histolytica	hypothetical protein	0.0006	0.1347	1
Plasmodium falciparum	protein kinase, putative	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Giardia lamblia	Kinase, NEK	0.0005	0	0.5
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0006	0.1347	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0005	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0009	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	1	1
Entamoeba histolytica	hypothetical protein	0.0006	0.1347	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Giardia lamblia	Kinase, NEK	0.0005	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0005	0	0.5
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.0005	0	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trypanosoma brucei	Flagellum attachment zone protein 20	0.0005	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	1	1
Trichomonas vaginalis	STE family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	1	1
Leishmania major	hypothetical protein, conserved	0.0005	0	0.5
Leishmania major	protein kinase, putative	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Entamoeba histolytica	hypothetical protein	0.0006	0.1347	1
Toxoplasma gondii	STE kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	1	1
Leishmania major	protein kinase, putative	0.0005	0	0.5
Giardia lamblia	Protein 21.1	0.0005	0	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0009	1	1
Toxoplasma gondii	protein kinase domain-containing protein	0.0005	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Entamoeba histolytica	protein kinase, putative	0.0006	0.1347	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	1	1
Trypanosoma brucei	Pseudokinase, putative	0.0005	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Trypanosoma brucei	protein kinase, putative	0.0005	0	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5
Brugia malayi	nuclear hormone receptor	0.0009	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0005	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 4.2 nM	Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells	ChEMBL.	12657272
EC50 (functional)	= 4.2 nM	Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells	ChEMBL.	12657272

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: 10472205

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 33330