TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.356 | Formula: C17H19FN4O4
H donors: 2 H acceptors: 3 LogP: -0.83 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: NN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C
InChi: 1S/C17H19FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h6-7,9H,2-5,8,19H2,1H3,(H,24,25)/t9-/m0/s1
InChiKey: ICQVSZFWVUBYSI-VIFPVBQESA-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
Homo sapiens	aminoadipate aminotransferase	Starlite/ChEMBL	References
Rattus norvegicus	Kynurenine/alpha-aminoadipate aminotransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	aminotransferase, putative	Get druggable targets OG5_127007	All targets in OG5_127007
Candida albicans	Aromatic amino acid aminotransferase I	Get druggable targets OG5_127007	All targets in OG5_127007
Candida albicans	Aromatic amino acid aminotransferase I	Get druggable targets OG5_127007	All targets in OG5_127007
Candida albicans	similar to S. cerevisiae YER152C	Get druggable targets OG5_127007	All targets in OG5_127007
Toxoplasma gondii	aminotransferase, putative	Get druggable targets OG5_127007	All targets in OG5_127007
Candida albicans	similar to S. cerevisiae YER152C	Get druggable targets OG5_127007	All targets in OG5_127007

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	glutamine aminotransferase (GlnAT)	Kynurenine/alpha-aminoadipate aminotransferase	425 aa	359 aa	22.6 %
Candida albicans	similar to aromatic amino acid aminotransferase II	Kynurenine/alpha-aminoadipate aminotransferase	425 aa	379 aa	30.1 %
Mycobacterium ulcerans	transcriptional regulator	Kynurenine/alpha-aminoadipate aminotransferase	425 aa	342 aa	21.9 %
Candida albicans	Aromatic amino acid aminotransferase	Kynurenine/alpha-aminoadipate aminotransferase	425 aa	379 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0028	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0028	0.0122
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Schistosoma mansoni	hypothetical protein	0.0047	0.0412	0.0599
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0538	0.123
Brugia malayi	nuclear hormone receptor	0.001	0.0028	0.0122
Plasmodium vivax	delta-aminolevulinic acid synthetase, putative	0.0007	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0028	0.0041
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0044	0.0386	0.0561
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0028	0.0041
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0028	0.0028
Brugia malayi	steroid hormone receptor	0.001	0.0028	0.0122
Echinococcus granulosus	geminin	0.0164	0.1634	0.2375
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0028	0.0122
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0028	0.0122
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0028	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0028	0.0122
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0044	0.0386	0.167
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0028	0.0122
Mycobacterium leprae	PROBABLE 8-AMINO-7-OXONONANOATE SYNTHASE BIOF (AONS) (8-AMINO-7-KETOPELARGONATE SYNTHASE) (7-KETO-8-AMINO-PELARGONIC ACID SYNTHE	0.0007	0	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0538	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0028	0.0041
Schistosoma mansoni	hypothetical protein	0.0164	0.1634	0.2375
Chlamydia trachomatis	aromatic amino acid aminotransferase	0.0007	0	0.5
Wolbachia endosymbiont of Brugia malayi	5-aminolevulinate synthase	0.0007	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0028	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0028	0.0122
Brugia malayi	ecdysteroid receptor	0.001	0.0028	0.0122
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0044	0.0386	0.7167
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0386	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0028	0.0041
Plasmodium vivax	aspartate aminotransferase, mitochondrial precursor, putative	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0028	0.0122
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0044	0.0386	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0028	0.0041
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0028	0.0122
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0028	0.0122
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0028	0.0122
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0028	0.0041
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0538	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0229	0.2309	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0028	0.0041
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0028	0.0041
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0028	0.0122
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0028	0.0681
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0028	0.0122
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0044	0.0386	0.0561
Schistosoma mansoni	coup transcription factor	0.001	0.0028	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0028	0.0028
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0028	0.0041
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0386	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0538	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0028	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0044	0.0386	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0028	0.0122
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0028	0.0041
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0028	0.0681
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Plasmodium falciparum	serine C-palmitoyltransferase, putative	0.0007	0	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0028	0.0041
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0386	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0028	0.0122
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0028	0.0041
Brugia malayi	nuclear receptor NHR-88	0.001	0.0028	0.0122
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0044	0.0386	0.0386
Mycobacterium leprae	PROBABLE AMINOTRANSFERASE	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0028	0.0122
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0028	0.0041
Treponema pallidum	hypothetical protein	0.0007	0	0.5
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0044	0.0386	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0028	0.0041
Plasmodium falciparum	delta-aminolevulinic acid synthetase	0.0007	0	0.5
Mycobacterium leprae	Probable histidinol-phosphate aminotransferase 1 HisC (Imidazole acetol-phosphate transaminase 1)	0.0007	0	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.2309	0.3356
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0028	0.0028
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0028	0.0028
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0028	0.0028
Chlamydia trachomatis	LL-diaminopimelate aminotransferase	0.0007	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0028	0.0028
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0412	0.0599
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0028	0.0122
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0538	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0028	0.0041
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0028	0.0028
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0028	0.0122
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.0386	0.0386
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0538	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.0386	0.0561
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0538	0.0782
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0028	0.0028
Echinococcus multilocularis	microtubule associated protein 2	0.0668	0.688	0.688
Chlamydia trachomatis	8-amino-7-oxononanoate synthase	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0028	0.0122
Loa Loa (eye worm)	hypothetical protein	0.001	0.0028	0.0122
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0538	0.0782
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0028	0.0122
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0538	1
Schistosoma mansoni	hypothetical protein	0.0164	0.1634	0.2375
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0386	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0028	0.0122
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0028	0.0122
Onchocerca volvulus		0.0047	0.0412	1
Plasmodium vivax	serine C-palmitoyltransferase, putative	0.0007	0	0.5
Mycobacterium leprae	Probable aminotransferase	0.0007	0	0.5
Mycobacterium leprae	PROBABLE ASPARTATE AMINOTRANSFERASE ASPC (TRANSAMINASE A) (ASPAT)	0.0007	0	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0668	0.688	1
Brugia malayi	hypothetical protein	0.0229	0.2309	1
Toxoplasma gondii	aminotransferase, putative	0.0427	0.4375	1
Onchocerca volvulus		0.001	0.0028	0.0681
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0538	0.0538
Wolbachia endosymbiont of Brugia malayi	aspartate aminotransferase	0.0007	0	0.5
Plasmodium falciparum	aspartate transaminase	0.0007	0	0.5
Echinococcus multilocularis	geminin	0.0164	0.1634	0.1634
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0028	0.0041
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0028	0.0681
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0028	0.0041
Echinococcus multilocularis	ubiquitin specific protease 41	0.0044	0.0386	0.0386
Echinococcus granulosus	ubiquitin specific protease 41	0.0044	0.0386	0.0561
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.2309	0.2309
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0028	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0386	0.167
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0412	0.1785
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0028	0.0122
Echinococcus granulosus	microtubule associated protein 2	0.0668	0.688	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0044	0.0386	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0028	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0028	0.0122
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0044	0.0386	0.0561

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.91 uM	Inhibition of human recombinant MBP-KAT2 expressed in HEK293 cells assessed as conversion of L-kynurenine to kynurenic acid after 1 hr	ChEMBL.	20684605
IC50 (binding)	= 1 uM	Inhibition of rat brain KAT2	ChEMBL.	20684605
IC50 (binding)	= 1 uM	Inhibition of KAT2 in human prefrontal cortex homogenates	ChEMBL.	20684605
IC50 (binding)	= 1 uM	Inhibition of rat KAT-2	ChEMBL.	26207924
IC50 (binding)	> 30 uM	Inhibition of KAT1 in human prefrontal cortex homogenates	ChEMBL.	20684605
IC50 (binding)	> 30 uM	Inhibition of human recombinant MBP-KAT1 expressed in HEK293 cells assessed as conversion of L-kynurenine to kynurenic acid after 1 hr	ChEMBL.	20684605
Inhibition (binding)		Inhibition of human recombinant MBP-KAT2 expressed in HEK293 cells assessed as conversion of L-kynurenine to kynurenic acid after 1 hr	ChEMBL.	20684605
Inhibition (binding)	= 5.1 %	Inhibition of kynureninase in human prefrontal cortex homogenates at 100 uM	ChEMBL.	20684605
Inhibition (binding)	= 8.3 %	Inhibition of kynurenine 3-monooxygenase in human prefrontal cortex homogenates at 100 uM	ChEMBL.	20684605

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: CHEMBL1215659

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 1171833