TDR Targets

Basic information

Technical information

TDR Targets ID: 115152
Name: 3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-y l)benzonitrile
MW: 302.37 | Formula: C20H18N2O
H donors: 1 H acceptors: 2 LogP: 4.09 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)c1ccc2c(c1)C1(CCCCC1)C(=O)N2
InChi: 1S/C20H18N2O/c21-13-14-5-4-6-15(11-14)16-7-8-18-17(12-16)20(19(23)22-18)9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2,(H,22,23)
InChiKey: LCGYUHWSQNIRBE-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

3-(2'-oxospiro[cyclohexane-1,3'-indoline]-5'-yl)benzonitrile
3-(2'-oxo-5'-spiro[cyclohexane-1,3'-indoline]yl)benzonitrile
3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzenecarbonitrile
3-(2'-ketospiro[cyclohexane-1,3'-indoline]-5'-yl)benzonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen receptor	Starlite/ChEMBL	References
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
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.2725	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Leishmania major	nucleoside phosphorylase-like protein	0.0564	0.1853	1
Echinococcus granulosus	uridine phosphorylase 1	0.0564	0.1853	0.1784
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0564	0.1853	0.5
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0564	0.1853	0.1853
Loa Loa (eye worm)	hypothetical protein	0.216	0.7872	1
Mycobacterium tuberculosis	Hypothetical protein	0.0564	0.1853	0.1853
Schistosoma mansoni	uridine phosphorylase	0.0564	0.1853	0.1784
Treponema pallidum	uridine phosphorylase (udp)	0.0564	0.1853	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.5
Entamoeba histolytica	hypothetical protein	0.0564	0.1853	0.5
Plasmodium falciparum	purine nucleoside phosphorylase	0.0564	0.1853	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0564	0.1853	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0564	0.1853	0.1784
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.5
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0564	0.1853	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.2725	1	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0564	0.1853	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0564	0.1853	0.1784
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0564	0.1853	0.1784
Brugia malayi	MTAP	0.0564	0.1853	0.1784
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0564	0.1853	1
Mycobacterium leprae	probable uridine phosphorylase	0.0564	0.1853	0.1853
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.216	0.7872	0.7854
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0564	0.1853	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Toxoplasma gondii	phosphorylase family protein	0.0564	0.1853	1
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.2725	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Schistosoma mansoni	purine nucleoside phosphorylase	0.2725	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0564	0.1853	1
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.2725	1	1
Trypanosoma brucei	uridine phosphorylase	0.0564	0.1853	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.2725	1	1
Chlamydia trachomatis	AMP nucleosidase	0.0564	0.1853	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0564	0.1853	0.1853
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0564	0.1853	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Echinococcus multilocularis	uridine phosphorylase 1	0.0564	0.1853	0.1784
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0564	0.1853	0.1784
Brugia malayi	uridine phosphorylase family protein	0.0564	0.1853	0.1784
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0564	0.1853	1
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.2725	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.216	0.7872	0.7854
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0564	0.1853	0.1784
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0564	0.1853	0.1784
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0564	0.1853	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Toxoplasma gondii	phosphorylase family protein	0.0564	0.1853	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.2725	1	1
Giardia lamblia	UPL-1	0.0564	0.1853	0.1784
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0564	0.1853	0.1784
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0564	0.1853	1
Treponema pallidum	pfs protein (pfs)	0.0564	0.1853	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.2725	1	1
Schistosoma mansoni	uridine phosphorylase	0.0564	0.1853	0.1784
Echinococcus multilocularis	purine nucleoside phosphorylase	0.216	0.7872	0.7854
Echinococcus multilocularis	purine nucleoside phosphorylase	0.2725	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Agonistic activity for androgen receptor up to 10 uM; Not active	ChEMBL.	15081005
Activity (functional)	0	Agonistic activity for glucocorticoid receptor up to 10 uM; Not active	ChEMBL.	15081005
EC50 (functional)	~ 1000 nM	Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line	ChEMBL.	15081005
EC50 (functional)	~ 1000 nM	Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line	ChEMBL.	15081005
IC50 (functional)	= 6.6 nM	Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line	ChEMBL.	15081005
IC50 (functional)	= 6.6 nM	Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line	ChEMBL.	15081005
IC50 (functional)	= 14.7 nM	Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D	ChEMBL.	12419390
IC50 (functional)	= 14.7 nM	Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D	ChEMBL.	12419390
IC50 (functional)	= 15 nM	Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase	ChEMBL.	18318463
IC50 (functional)	= 15 nM	Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase	ChEMBL.	18318463
IC50 (binding)	= 25 nM	Displacement of [3H]-progesterone at progesterone receptor of T47D cells	ChEMBL.	15081005
IC50 (binding)	= 25 nM	Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay	ChEMBL.	18318463
IC50 (binding)	= 25 nM	Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay	ChEMBL.	18318463
IC50 (functional)	> 1000 nM	Antagonist activity for androgen receptor	ChEMBL.	15081005
IC50 (functional)	> 1000 nM	Antagonist activity for glucocorticoid receptor	ChEMBL.	15081005
IC50 (functional)	> 1000 nM	Antagonist activity for androgen receptor	ChEMBL.	15081005
Inhibition (functional)	= 40 %	Ability to block progesterone induced stimulation of rat uterine luminal cells at 3 mg/kg peroral dose in rat decidualisation assay	ChEMBL.	12419390

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: CHEMBL308938
PubChem: 9817870

Bibliographic References

3 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 115152