TDR Targets

Basic information

Technical information

TDR Targets ID: 1424317
Name: 1-(3-methylphenyl)-4-oxo-2-sulfanyl-1,5-diaza spiro[5.5]undec-2-ene-3-carbonitrile
MW: 313.417 | Formula: C17H19N3OS
H donors: 1 H acceptors: 2 LogP: 3.61 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1=C(S)N(C2(NC1=O)CCCCC2)c1cccc(c1)C
InChi: 1S/C17H19N3OS/c1-12-6-5-7-13(10-12)20-16(22)14(11-18)15(21)19-17(20)8-3-2-4-9-17/h5-7,10,22H,2-4,8-9H2,1H3,(H,19,21)
InChiKey: VVNHMRWOYBFSMA-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-mercapto-1-(3-methylphenyl)-4-oxo-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile
4-keto-2-mercapto-1-(3-methylphenyl)-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile
ZINC00352239
2-Mercapto-4-oxo-1-m-tolyl-1,5-diaza-spiro[5.5]undec-2-ene-3-carbonitrile
AF-399/42810512
ST5140035
MLS000559229
SMR000178691
BAS 09636994

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references
Homo sapiens	regulator of G-protein signaling 4	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Echinococcus granulosus	expressed protein	Get druggable targets OG5_141764	All targets in OG5_141764
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Echinococcus multilocularis	expressed protein	Get druggable targets OG5_141764	All targets in OG5_141764
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0151	0.0063	0.0159
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0337	0.0956	0.0116
Brugia malayi	RNA recognition motif domain containing protein	0.079	0.3133	0.3133
Leishmania major	hypothetical protein, conserved	0.0337	0.0956	0.5
Loa Loa (eye worm)	hypothetical protein	0.0957	0.3936	0.3936
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Schistosoma mansoni	tar DNA-binding protein	0.079	0.3133	0.7145
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	0.1033	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0486	0.1673	0.1673
Brugia malayi	hypothetical protein	0.0337	0.0956	0.0956
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1536	0.6721	0.6721
Brugia malayi	latrophilin 2 splice variant baaae	0.105	0.4384	0.4384
Schistosoma mansoni	hypothetical protein	0.0486	0.1673	0.3815
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0489	0.1687	0.1687
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0957	0.3936	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Brugia malayi	RNA binding protein	0.079	0.3133	0.3133
Brugia malayi	MH1 domain containing protein	0.0151	0.0063	0.0063
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Brugia malayi	Probable ClpP-like protease	0.0957	0.3936	0.3936
Brugia malayi	Smad1	0.0151	0.0063	0.0063
Echinococcus multilocularis	tar DNA binding protein	0.079	0.3133	0.7747
Schistosoma mansoni	Smad4	0.0151	0.0063	0.0143
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Schistosoma mansoni	hypothetical protein	0.0486	0.1673	0.3815
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Brugia malayi	hypothetical protein	0.0489	0.1687	0.1687
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0957	0.3936	1
Echinococcus granulosus	GPCR family 2	0.0486	0.1673	0.425
Plasmodium falciparum	ataxin-2 like protein, putative	0.0337	0.0956	0.0116
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0063	0.0143
Echinococcus granulosus	expressed protein	0.0451	0.1503	0.3819
Onchocerca volvulus		0.0489	0.1687	0.5
Schistosoma mansoni	hypothetical protein	0.0486	0.1673	0.3815
Schistosoma mansoni	hypothetical protein	0.0151	0.0063	0.0143
Loa Loa (eye worm)	hypothetical protein	0.1536	0.6721	0.6721
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0486	0.1673	0.4137
Plasmodium vivax	ataxin-2 like protein, putative	0.0337	0.0956	0.0116
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0627	0.2351	1
Schistosoma mansoni	tar DNA-binding protein	0.079	0.3133	0.7145
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0151	0.0063	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0956	0.0956
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Echinococcus multilocularis	smad	0.0151	0.0063	0.0155
Brugia malayi	MH2 domain containing protein	0.0151	0.0063	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.079	0.3133	0.7145
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0957	0.3936	1
Echinococcus multilocularis	GPCR, family 2	0.0486	0.1673	0.4137
Trypanosoma cruzi	PAB1-binding protein , putative	0.0337	0.0956	0.5
Echinococcus granulosus	tar DNA binding protein	0.079	0.3133	0.7959
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0486	0.1673	0.1673
Brugia malayi	hypothetical protein	0.0217	0.0382	0.0382
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1536	0.6721	0.6721
Schistosoma mansoni	hypothetical protein	0.0486	0.1673	0.3815
Loa Loa (eye worm)	MH2 domain-containing protein	0.0151	0.0063	0.0063
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1536	0.6721	0.6721
Brugia malayi	MH1 domain containing protein	0.0151	0.0063	0.0063
Loa Loa (eye worm)	transcription factor SMAD2	0.2218	1	1
Brugia malayi	TAR-binding protein	0.079	0.3133	0.3133
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0627	0.2351	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0486	0.1673	0.1673
Echinococcus granulosus	smad	0.0151	0.0063	0.0159
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0151	0.0063	0.0155
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	1
Loa Loa (eye worm)	Smad1	0.0151	0.0063	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.079	0.3133	0.7145
Loa Loa (eye worm)	MH1 domain-containing protein	0.0151	0.0063	0.0063
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0627	0.2351	1
Schistosoma mansoni	hypothetical protein	0.105	0.4384	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0957	0.3936	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0151	0.0063	0.0155
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0063	0.0143
Echinococcus multilocularis	expressed protein	0.0451	0.1503	0.3717
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.033	0.0921	0.2005
Echinococcus granulosus	peptidase Clp S14 family	0.0627	0.2351	0.5974
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0957	0.3936	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0151	0.0063	0.0159
Loa Loa (eye worm)	TAR-binding protein	0.079	0.3133	0.3133
Schistosoma mansoni	tar DNA-binding protein	0.079	0.3133	0.7145
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	0.5
Schistosoma mansoni	peptidase Clp (S14 family)	0.0957	0.3936	0.8977
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0957	0.3936	0.9734
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0486	0.1673	0.4137
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0063	0.0143
Brugia malayi	Latrophilin receptor protein 2	0.0486	0.1673	0.1673
Trypanosoma cruzi	PAB1-binding protein , putative	0.0337	0.0956	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0337	0.0956	0.5
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	0.5
Schistosoma mansoni	smad	0.0151	0.0063	0.0143
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	0.5
Brugia malayi	MH2 domain containing protein	0.0151	0.0063	0.0063
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1033	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0151	0.0063	0.0159
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0486	0.1673	0.425
Loa Loa (eye worm)	MH2 domain-containing protein	0.2218	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0.1033	0.0371
Echinococcus multilocularis	Smad4	0.0151	0.0063	0.0155
Echinococcus granulosus	Smad4	0.0151	0.0063	0.0159
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.079	0.3133	0.3133
Loa Loa (eye worm)	RNA binding protein	0.079	0.3133	0.3133
Plasmodium falciparum	ataxin-2 like protein, putative	0.0337	0.0956	0.0116
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0957	0.3936	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0486	0.1673	0.425
Loa Loa (eye worm)	hypothetical protein	0.105	0.4384	0.4384
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0627	0.2351	0.5798
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0151	0.0063	0.0155

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 7.9245 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

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: CHEMBL1559330

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1424317