TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.447 | Formula: C17H31N3O2
H donors: 1 H acceptors: 2 LogP: 1.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN1CCCC1=O)NCCCN1CC(CC1(C)C)(C)C
InChi: 1S/C17H31N3O2/c1-16(2)12-17(3,4)20(13-16)10-6-8-18-14(21)11-19-9-5-7-15(19)22/h5-13H2,1-4H3,(H,18,21)
InChiKey: QPXLZAOPPAEAGR-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 tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0625	0.1205	0.3884
Echinococcus multilocularis	carbonic anhydrase II	0.4978	1	1
Toxoplasma gondii	hypothetical protein	0.1989	0.396	0.5
Brugia malayi	bHLH-PAS transcription factor	0.0038	0.0019	0.0019
Leishmania major	carbonic anhydrase family protein, putative	0.1582	0.3139	0.3119
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0019	0.0019
Brugia malayi	PAS domain containing protein	0.0051	0.0046	0.0046
Echinococcus multilocularis	carbonic anhydrase	0.1989	0.396	0.396
Echinococcus granulosus	carbonic anhydrase	0.1989	0.396	0.396
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1989	0.396	0.396
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.4978	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0857	0.1673	0.1673
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.4978	1	1
Echinococcus granulosus	dynactin 5 p25	0.0074	0.0093	0.0093
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.4978	1	1
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0043	0.0029	0.003
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.4978	1	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.4978	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.2167	0.432	1
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0074	0.0093	1
Schistosoma mansoni	carbonic anhydrase-related	0.1989	0.396	0.396
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1989	0.396	0.396
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0074	0.0093	1
Schistosoma mansoni	carbonic anhydrase-related	0.1989	0.396	0.396
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.4978	1	1
Schistosoma mansoni	hypothetical protein	0.1989	0.396	0.396
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0074	0.0093	0.0211
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1989	0.396	0.396
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0159	0.0264	0.0264
Entamoeba histolytica	ankyrin, putative	0.0074	0.0093	0.0235
Echinococcus granulosus	single minded 2	0.0038	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.1989	0.396	0.396
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1582	0.3139	1
Brugia malayi	hypoxia-induced factor 1	0.0159	0.0264	0.0264
Leishmania major	carbonic anhydrase-like protein	0.4978	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1989	0.396	0.396
Schistosoma mansoni	carbonic anhydrase-related	0.1989	0.396	0.396
Schistosoma mansoni	hypothetical protein	0.0038	0.0019	0.0019
Echinococcus multilocularis	transfer RNA-Lys	0.0038	0.0019	0.0019
Echinococcus granulosus	carbonic anhydrase II	0.4978	1	1
Brugia malayi	hypothetical protein	0.0172	0.0291	0.0291
Loa Loa (eye worm)	hypothetical protein	0.1989	0.396	0.396
Schistosoma mansoni	carbonic anhydrase	0.1989	0.396	0.396
Loa Loa (eye worm)	hypothetical protein	0.0172	0.0291	0.0291
Schistosoma mansoni	single-minded	0.0051	0.0046	0.0046
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.4978	1	1
Schistosoma mansoni	carbonic anhydrase	0.1582	0.3139	0.3139
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0019	0.0019
Entamoeba histolytica	acetyltransferase, putative	0.0074	0.0093	0.0235
Mycobacterium ulcerans	carbonic anhydrase	0.1582	0.3139	0.7253
Echinococcus granulosus	carbonic anhydrase	0.1989	0.396	0.396
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1542	0.3058	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1989	0.396	0.396
Echinococcus granulosus	carbonic anhydrase	0.1989	0.396	0.396
Loa Loa (eye worm)	carbonic anhydrase 3	0.4978	1	1
Mycobacterium ulcerans	carbonic anhydrase	0.2167	0.432	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0019	0.0019
Onchocerca volvulus		0.0038	0.0019	0.2222
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0029	0.0022
Entamoeba histolytica	carbonic anhydrase, putative	0.1582	0.3139	1
Mycobacterium ulcerans	transferase	0.0071	0.0087	0.0157
Echinococcus multilocularis	carbonic anhydrase	0.1989	0.396	0.396
Brugia malayi	hypothetical protein	0.0038	0.0019	0.0019
Plasmodium falciparum	carbonic anhydrase	0.1989	0.396	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.2167	0.432	1
Loa Loa (eye worm)	hypothetical protein	0.3239	0.6486	0.6486
Echinococcus multilocularis	carbonic anhydrase	0.1989	0.396	0.396
Schistosoma mansoni	aryl hydrocarbon receptor	0.0051	0.0046	0.0046
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1989	0.396	0.396
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0957	0.1876	0.6099
Onchocerca volvulus		0.0071	0.0087	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Amnesia reversal (functional)	= 0 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 2.5 mg/kg	ChEMBL.	6716406
Amnesia reversal (functional)	= 0 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 20 mg/kg	ChEMBL.	6716406
Amnesia reversal (functional)	= 0 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 2.5 mg/kg	ChEMBL.	6716406
Amnesia reversal (functional)	= 0 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 20 mg/kg	ChEMBL.	6716406
Amnesia reversal (functional)	= 8 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 5 mg/kg	ChEMBL.	6716406
Amnesia reversal (functional)	= 8 %	Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 5 mg/kg	ChEMBL.	6716406

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: CHEMBL161466

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 276973