TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.153 | Formula: C11H14IN3O
H donors: 2 H acceptors: 1 LogP: 1.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC(=O)N/N=C/c1ccccc1I
InChi: 1S/C11H14IN3O/c12-10-5-2-1-4-9(10)8-14-15-11(16)6-3-7-13/h1-2,4-5,8H,3,6-7,13H2,(H,15,16)/b14-8+
InChiKey: CEYFTBQZGPRVLP-RIYZIHGNSA-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
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
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	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
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	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	survival motor neuron protein	0.0049	0.0431	0.3814
Mycobacterium ulcerans	acyl-CoA synthetase	0.0049	0.042	0.123
Leishmania major	4-coumarate:coa ligase-like protein	0.0049	0.042	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0049	0.042	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0151	0.5586
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.027	0.079
Brugia malayi	AMP-binding enzyme family protein	0.0049	0.042	0.123
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.2792	0.3365
Brugia malayi	TAR-binding protein	0.0065	0.062	0.1816
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0156	0.1733	0.6204
Onchocerca volvulus		0.0049	0.0431	0.4041
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.2792	0.2792
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0293	0.3415	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1066	0.3816
Brugia malayi	MH2 domain containing protein	0.0126	0.1366	0.3999
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0.027	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0431	0.1261
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0049	0.042	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0049	0.042	1
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0145	0.0145
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0026	0.0145	0.0426
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.062	0.5493
Echinococcus multilocularis	Aminotransferase class III	0.0026	0.0145	0.0145
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0026	0.0145	1
Schistosoma mansoni	hypothetical protein	0.0106	0.1129	1
Mycobacterium ulcerans	L-lysine aminotransferase	0.0293	0.3415	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0429	0.1536
Mycobacterium tuberculosis	Probable aminotransferase	0.0026	0.0145	0.0426
Schistosoma mansoni	hypothetical protein	0.0049	0.0431	0.3814
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1733	0.6204
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0049	0.042	0.123
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0049	0.042	0.123
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	0.0026	0.0145	0.346
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0026	0.0145	0.0426
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0026	0.0145	0.346
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0156	0.1733	0.5074
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0151	1
Brugia malayi	AMP-binding enzyme family protein	0.0049	0.042	0.123
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0151	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0151	0.0539
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	0.1366	0.4891
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.062	0.062
Echinococcus granulosus	tumor protein p63	0.0691	0.8299	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.1129	0.3307
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0026	0.0145	0.9648
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0151	1
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1129	0.4043
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0429	0.1256
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.062	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0036	0.027	0.0966
Mycobacterium ulcerans	acyl-CoA synthetase	0.0049	0.042	0.123
Schistosoma mansoni	hypothetical protein	0.0049	0.0429	0.3798
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0245	0.0719
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0429	0.0429
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0049	0.042	0.123
Loa Loa (eye worm)	RNA binding protein	0.0065	0.062	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0036	0.027	0.0966
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.027	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0245	0.0719
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0026	0.0145	0.0426
Onchocerca volvulus		0.0101	0.1066	1
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0026	0.0145	0.0426
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.027	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0036	0.027	0.079
Echinococcus granulosus	GPCR family 2	0.0049	0.0429	0.0517
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.062	0.5493
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0293	0.3415	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.042	0.1504
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0245	0.0719
Entamoeba histolytica	acyl-coA synthetase, putative	0.0049	0.042	1
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0026	0.0145	0.5
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0026	0.0145	0.0426
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0026	0.0145	0.0426
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.062	0.5493
Schistosoma mansoni	hypothetical protein	0.0049	0.0429	0.3798
Echinococcus granulosus	Aminotransferase class III	0.0026	0.0145	0.0175
Brugia malayi	hypothetical protein	0.0017	0.0035	0.0104
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0151	0.5586
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0049	0.042	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0026	0.0145	0.0426
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0156	0.1733	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0036	0.027	0.0966
Schistosoma mansoni	cellular tumor antigen P53	0.0101	0.1066	0.9438
Loa Loa (eye worm)	hypothetical protein	0.0049	0.042	0.1504
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.062	0.2221
Schistosoma mansoni	hypothetical protein	0.0049	0.0429	0.3798
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0151	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0049	0.042	0.123
Echinococcus granulosus	tar DNA binding protein	0.0065	0.062	0.0747
Brugia malayi	hypothetical protein	0.0027	0.0151	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0429	0.1536
Onchocerca volvulus		0.0049	0.042	0.3941
Schistosoma mansoni	hypothetical protein	0.0049	0.0429	0.3798
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0429	0.0517
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0026	0.0145	0.0426
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0049	0.042	0.123
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0026	0.0145	0.1287
Plasmodium vivax	ornithine aminotransferase, putative	0.0026	0.0145	0.5389
Leishmania major	4-coumarate:coa ligase-like protein	0.0049	0.042	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.042	0.1504
Brugia malayi	RNA binding protein	0.0065	0.062	0.1816
Loa Loa (eye worm)	hypothetical protein	0.0036	0.027	0.0966
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0151	0.5586
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	0.1366	0.4891
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.062	0.5493
Echinococcus multilocularis	tumor protein p63	0.0691	0.8299	0.8299
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0026	0.0145	0.0426
Leishmania major	hypothetical protein, conserved	0.0027	0.0151	0.3587
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0026	0.0145	0.0426
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0429	0.1256
Echinococcus granulosus	ornithine aminotransferase	0.0026	0.0145	0.0175
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.062	0.5493
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0049	0.042	0.123
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2792	1
Plasmodium falciparum	ornithine aminotransferase	0.0026	0.0145	0.5389
Brugia malayi	hypothetical protein	0.0242	0.2792	0.8178
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0049	0.042	1
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0429	0.0429
Mycobacterium ulcerans	acyl-CoA synthetase	0.0049	0.042	0.123
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.062	0.1816
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0429	0.0429
Mycobacterium leprae	Probable Acetylornithine aminotransferase ArgD	0.0026	0.0145	0.346
Mycobacterium ulcerans	hypothetical protein	0.0049	0.042	0.123
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0429	0.0517
Mycobacterium leprae	PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT)	0.0026	0.0145	0.346
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0145	0.0426
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0245	0.0719
Brugia malayi	AMP-binding enzyme family protein	0.0049	0.042	0.123
Loa Loa (eye worm)	hypothetical protein	0.0036	0.027	0.0966

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 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: CHEMBL2283323

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 1804822