TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 253.728 | Formula: C12H16ClN3O
H donors: 2 H acceptors: 1 LogP: 1.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC(=O)N/N=C(\c1cccc(c1)Cl)/C
InChi: 1S/C12H16ClN3O/c1-9(10-4-2-5-11(13)8-10)15-16-12(17)6-3-7-14/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,17)/b15-9-
InChiKey: HLDXMTWANLHQFR-DHDCSXOGSA-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Gamma-amino-N-butyrate transaminase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	one of two potential aminotransferase genes	Get druggable targets OG5_129508	All targets in OG5_129508
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	Get druggable targets OG5_129508	All targets in OG5_129508
Mycobacterium ulcerans	L-lysine aminotransferase	Get druggable targets OG5_129508	All targets in OG5_129508
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	Get druggable targets OG5_129508	All targets in OG5_129508
Candida albicans	one of two potential aminotransferase genes similar to S. cerevisiae UGA1 (YGR019W) gamma-aminobutyrate (GABA) transaminase	Get druggable targets OG5_129508	All targets in OG5_129508
Candida albicans	one of two potential aminotransferase genes	Get druggable targets OG5_129508	All targets in OG5_129508

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
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0381	0.108
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0223	0.0215
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0381	0.6285
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0293	0.602	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0601	1
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0223	0.3621
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0009	0.0024
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0601	1
Plasmodium falciparum	ornithine aminotransferase	0.0026	0.0341	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0223	0.0215
Echinococcus granulosus	lamin dm0	0.0028	0.0381	0.0373
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0223	0.3711
Schistosoma mansoni	coup transcription factor	0.001	0.0009	0.0024
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0223	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.037	0.6101
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0601	0.1704
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0516	0.0308
Echinococcus multilocularis	lamin	0.0028	0.0381	0.0373
Brugia malayi	Inositol-1	0.0038	0.0601	0.0986
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0009	0.0024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0009	0.0002
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0009	0.0024
Onchocerca volvulus		0.0028	0.0381	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0008	0.0024
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0293	0.602	1
Mycobacterium ulcerans	L-lysine aminotransferase	0.0293	0.602	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0381	0.062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0009	0.0002
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0601	1
Brugia malayi	intermediate filament protein	0.0028	0.0381	0.062
Echinococcus multilocularis	neuropeptide s receptor	0.048	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0009	0.0002
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0601	0.0593
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0073	0.0064
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0601	1
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0341	0.0333
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0223	0.3711
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0073	0.1085
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0223	0.3621
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0223	0.0215
Echinococcus multilocularis	lamin dm0	0.0028	0.0381	0.0373
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0008	0.0141
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0009	0.0024
Plasmodium vivax	ornithine aminotransferase, putative	0.0026	0.0341	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0062	0.0902
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0341	0.0333
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0104	0.1619
Schistosoma mansoni	hypothetical protein	0.0176	0.3528	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0223	0.0215
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0601	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0381	0.6285
Schistosoma mansoni	hypothetical protein	0.0176	0.3528	1
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0008	0.0141
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0009	0.0024
Echinococcus granulosus	intermediate filament protein	0.0028	0.0381	0.0373
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0104	0.0159
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0073	0.0064
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.0008	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0009	0.0002
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0223	0.3711
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0009	0.0024
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0601	1
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0009	0.0024
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0009	0.0024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0009	0.0002
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0601	1
Echinococcus granulosus	Aminotransferase class III	0.0026	0.0341	0.0333
Echinococcus granulosus	geminin	0.0176	0.3528	0.3523
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0601	1
Echinococcus multilocularis	geminin	0.0176	0.3528	0.3523
Schistosoma mansoni	lamin	0.0028	0.0381	0.108
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0223	0.0357
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0223	0.0215
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0026	0.0341	0.5672
Onchocerca volvulus		0.0028	0.0381	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0062	0.0902
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0026	0.0341	0.5
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0223	0.0357
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0026	0.0341	0.0966
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0223	0.0632
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0009	0.0024
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0223	0.0215
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0009	0.0002
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0009	0.0002
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0601	1
Echinococcus granulosus	neuropeptide receptor A26	0.048	1	1
Echinococcus granulosus	lamin	0.0028	0.0381	0.0373
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0009	0.0024
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0008	0.0249
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0601	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0601	0.0593
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0223	0.0357
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0009	0.0024
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0009	0.0002
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0601	0.0458
Echinococcus multilocularis	neuropeptide receptor A26	0.048	1	1
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0516	1
Schistosoma mansoni	lamin	0.0028	0.0381	0.108
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0026	0.0341	0.3117
Echinococcus multilocularis	Aminotransferase class III	0.0026	0.0341	0.0333
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0223	0.0632
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0601	0.1704
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0223	0.3621
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0223	0.3621
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0000000030455
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0009	0.0024
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0381	0.6285
Loa Loa (eye worm)	inositol-1	0.0038	0.0601	1
Echinococcus granulosus	ornithine aminotransferase	0.0026	0.0341	0.0333
Echinococcus multilocularis	musashi	0.0028	0.0381	0.0373

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.091 uM	Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis	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: CHEMBL2283230

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 1807418