TDR Targets

Basic information

Technical information

TDR Targets ID: 605993
Name: 22981-84-6
MW: 148.202 | Formula: C10H12O
H donors: 0 H acceptors: 1 LogP: 1.38 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCC2C1C1C=CC2C1
InChi: 1S/C10H12O/c11-9-4-3-8-6-1-2-7(5-6)10(8)9/h1-2,6-8,10H,3-5H2
InChiKey: NDZKBCKGQBZZFM-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

4,7-Methano-1H-inden-1-one, 2,3,3a,4,7,7a-hexahydro-
NSC94570
NCIOpen2_001470

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi	Receptor family ligand binding region containing protein	0.013	0.1472	0.2088
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0009	0.0009
Echinococcus multilocularis	microtubule associated protein 2	0.0707	1	1
Loa Loa (eye worm)	glutamate receptor	0.0258769	0.724144	0.724144
Mycobacterium ulcerans	beta-lactamase	0.0031	0.0009	0.5
Schistosoma mansoni	hypothetical protein	0.0146	0.1715	0.1715
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.0009	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0031	0.0009	0.001
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0048	0.0255	0.0255
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0294235	0.887755	1
Leishmania major	extracellular receptor, putative	0.0048	0.0255	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0199	0.2489	1
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0009	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0031	0.0009	0.5
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.013	0.1472	0.1676
Schistosoma mansoni	microtubule-associated protein tau	0.0707	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0318566	1	1
Toxoplasma gondii	ABC1 family protein	0.0031	0.0009	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0031	0.0009	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0083	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Echinococcus multilocularis	jumonji domain containing protein	0.0035	0.0068	0.0068
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0318566	1	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0048	0.0255	0.029
Echinococcus granulosus	geminin	0.0146	0.1715	0.1715
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0031	0.0009	0.0009
Echinococcus granulosus	beta LACTamase domain containing family member	0.0031	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Mycobacterium ulcerans	lipase LipD	0.0031	0.0009	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Onchocerca volvulus		0.0048	0.0255	0.0956
Loa Loa (eye worm)	jmjC domain-containing protein	0.0052	0.0318	0.0362
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0425	0.5835	0.5835
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0048	0.0255	0.0956
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Schistosoma mansoni	metabotropic glutamate receptor	0.0247	0.3206	0.3206
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0048	0.0255	0.0255
Schistosoma mansoni	glutamate receptor NMDA	0.0048	0.0255	0.0255
Echinococcus granulosus	glutamate receptor 2	0.0048	0.0255	0.0255
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.013	0.1472	0.1676
Echinococcus granulosus	tyrosine kinase	0.0048	0.0255	0.0255
Mycobacterium ulcerans	hypothetical protein	0.0031	0.0009	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0048	0.0255	0.0255
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0048	0.0255	0.0255
Echinococcus multilocularis	glutamate receptor 2	0.0048	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.029
Echinococcus granulosus	receptor type guanylyl cyclase	0.0048	0.0255	0.0255
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0048	0.0255	0.029
Schistosoma mansoni	tyrosine kinase	0.0048	0.0255	0.0255
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0048	0.0255	0.0255
Echinococcus multilocularis	geminin	0.0146	0.1715	0.1715
Echinococcus granulosus	nmda type glutamate receptor	0.0048	0.0255	0.0255
Echinococcus granulosus	GPCR family 3 C terminal	0.0082	0.0767	0.0767
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0048	0.0255	0.029
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.046	0.6347	0.9
Brugia malayi	Pre-SET motif family protein	0.018	0.2209	0.3132
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0507	0.7053	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0048	0.0255	0.029
Brugia malayi	metabotropic glutamate receptor type 2	0.0247	0.3206	0.4546
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0009	0.0009
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0048	0.0255	0.0361
Mycobacterium leprae	Probable lipase LipE	0.0031	0.0009	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0048	0.0255	0.0255
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0234438	0.611899	0.816563
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Loa Loa (eye worm)	hypothetical protein	0.0318566	1	1
Schistosoma mansoni	tyrosine kinase	0.0048	0.0255	0.0255
Brugia malayi	beta-lactamase	0.0031	0.0009	0.0013
Loa Loa (eye worm)	glutamate receptor	0.02	0.2501	0.2846
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0082	0.0767	0.1087
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0625	0.8787	0.8787
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0083	0.0769	0.0769
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0625	0.8787	0.8787
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0577	0.8081	0.8081
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0082	0.0767	0.2952
Brugia malayi	Receptor family ligand binding region containing protein	0.0048	0.0255	0.0361
Loa Loa (eye worm)	glutamate receptor	0.0507	0.7053	0.8027
Schistosoma mansoni	metabotropic glutamate receptor	0.0425	0.5835	0.5835
Trichomonas vaginalis	set domain proteins, putative	0.0205	0.2576	1
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0048	0.0255	0.0255
Schistosoma mansoni	hypothetical protein	0.0146	0.1715	0.1715
Echinococcus granulosus	glutamate receptor 2	0.0048	0.0255	0.0255
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0048	0.0255	0.0255
Brugia malayi	Guanylyl cyclase protein 23	0.0048	0.0255	0.0361
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.0519	0.0519
Entamoeba histolytica	hypothetical protein	0.0048	0.0255	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0188	0.0214
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0082	0.0767	0.0767
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0048	0.0255	0.0255
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0048	0.0255	0.0255
Schistosoma mansoni	protein kinase	0.0048	0.0255	0.0255
Echinococcus multilocularis	glutamate receptor 2	0.0048	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0767	0.0873
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0048	0.0255	0.0255
Echinococcus multilocularis	tyrosine kinase	0.0048	0.0255	0.0255
Onchocerca volvulus		0.0205	0.2576	1
Echinococcus granulosus	jumonji domain containing protein	0.0035	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0009	0.001
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0031	0.0009	0.0013
Onchocerca volvulus		0.0048	0.0255	0.0956
Loa Loa (eye worm)	hypothetical protein	0.013	0.1472	0.1676
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0258769	0.724144	1
Loa Loa (eye worm)	hypothetical protein	0.0625	0.8787	1
Brugia malayi	hypothetical protein	0.0048	0.0255	0.0361
Brugia malayi	jmjC domain containing protein	0.0083	0.0769	0.1091
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0031	0.0009	0.5
Brugia malayi	beta-lactamase family protein	0.0031	0.0009	0.0013
Schistosoma mansoni	metabotropic glutamate receptor	0.0216769	0.530388	0.539184
Trypanosoma cruzi	extracellular receptor, putative	0.0048	0.0255	1
Onchocerca volvulus	Poor gastrulation protein homolog	0.0082	0.0767	0.2952
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.018	0.2209	0.2514
Brugia malayi	beta-lactamase family protein	0.0031	0.0009	0.0013
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0425	0.5835	0.5835
Schistosoma mansoni	hypothetical protein	0.0082	0.0767	0.0767
Loa Loa (eye worm)	beta-lactamase	0.0031	0.0009	0.001
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0048	0.0255	0.0255

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 12.39 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 12.39 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.447 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.447 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 1.776 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.776 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.0125	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL601548
Search by Novartis-GNF Malaria Box

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 605993