TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 177.286 | Formula: C12H19N
H donors: 1 H acceptors: 0 LogP: 2.74 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: N1CC2(C1)C1CC3CC2CC(C1)C3
InChi: 1S/C12H19N/c1-8-2-10-4-9(1)5-11(3-8)12(10)6-13-7-12/h8-11,13H,1-7H2
InChiKey: LVJPVQXMTPJDOH-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

No synonyms found for this compound

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
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0372	0.5461	0.9714
Loa Loa (eye worm)	glutaminase	0.0282	0.4022	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Echinococcus granulosus	dna polymerase kappa	0.0042	0.0202	0.138
Plasmodium vivax	SET domain protein, putative	0.0031	0.0018	0.5
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0147	0.1875	0.2814
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0086	0.0894	0.2188
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Onchocerca volvulus		0.0244	0.3422	1
Onchocerca volvulus		0.0086	0.0894	0.2574
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0202	0.2858
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.0613	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0086	0.0894	0.605
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0379	0.5573	1
Mycobacterium ulcerans	glutaminase	0.0282	0.4022	0.3914
Echinococcus granulosus	L aminoadipate semialdehyde	0.0086	0.0894	0.6098
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0372	0.5461	0.5388
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0086	0.0894	0.2188
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.4333	1
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0253	0.357	0.3451
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0656	1	0.5
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0068	0.0613	0.1485
Trichomonas vaginalis	conserved hypothetical protein	0.0379	0.5573	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0654	0.9962	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.0613	0.1485
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0068	0.0613	0.4178
Echinococcus multilocularis	dna polymerase kappa	0.0042	0.0202	0.1273
Trypanosoma brucei	DNA polymerase IV, putative	0.0035	0.0094	0.0969
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0253	0.357	0.4857
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0018	0.5
Schistosoma mansoni	glutaminase	0.0282	0.4022	1
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0235	0.3272	0.5612
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0654	0.9962	0.9933
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Schistosoma mansoni	lipoxygenase	0.0121	0.1466	0.3617
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0379	0.5573	0.5502
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0018	0.0123
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0121	0.1466	1
Brugia malayi	Pre-SET motif family protein	0.0214	0.2949	0.7321
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0038	0.0051
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.2949	0.7321
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.047	0.0275
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0125	0.153	0.2122
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0202	0.2858
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0253	0.357	0.6211
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.0155	0.106
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Brugia malayi	polk-prov protein	0.0032	0.0038	0.0051
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0068	0.0613	0.4105
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0235	0.3272	0.409
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.3422	0.5995
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0407	0.0971
Brugia malayi	glutaminase DH11.1	0.0282	0.4022	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.047	0.3208
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.0613	0.1485
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.047	0.0275
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0135	0.1679	0.1513
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.0155	0.0949
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0379	0.5573	0.2188
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0147	0.1875	0.1714
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0656	1	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.047	0.3124
Schistosoma mansoni	lipoxygenase	0.0085	0.0883	0.216
Trypanosoma brucei	unspecified product	0.0035	0.0094	0.0969
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0147	0.1875	0.0502
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Loa Loa (eye worm)	glutaminase 2	0.0282	0.4022	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.4333	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0301	0.4333	0.5
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0135	0.1679	0.2422
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.047	0.113
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0894	0.2188
Trichomonas vaginalis	glutaminase, putative	0.0282	0.4022	0.7113
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.047	0.113
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0372	0.5461	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4333	0.7691
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0121	0.1466	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.33 uM	Antiviral activity against influenza A/Hong Kong/7/87 (H3N2) in MDCK cells assessed as inhibition of virus-induced cytopathic effect by MTS assay	ChEMBL.	17588747
MCC (ADMET)	= 113 uM	Cytotoxicity against MDCK cells assessed as changes in cell morphology	ChEMBL.	17588747
Ratio (functional)	= 342	Selectivity index, ratio of EC50 for influenza A/Hong Kong/7/87 (H3N2) to MCC for MDCK cells	ChEMBL.	17588747

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: CHEMBL394461

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 456966