TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.612 | Formula: C25H33N3O5S
H donors: 2 H acceptors: 4 LogP: 3.32 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C/C=C/c1ccc2c(c1)O[C@@H](CN(C(=O)Nc1ccccc1)C)[C@@H](CN(S2(=O)=O)[C@@H](CO)C)C
InChi: 1S/C25H33N3O5S/c1-5-9-20-12-13-24-22(14-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)26-21-10-7-6-8-11-21/h5-14,18-19,23,29H,15-17H2,1-4H3,(H,26,30)/b9-5+/t18-,19-,23+/m1/s1
InChiKey: XSIPLTIHFYCPSU-HUUKXORASA-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
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.2305	0.3771
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.2089	0.2037
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0026	0.0753	0.0753
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0126	0.0126
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.2305	0.2207
Brugia malayi	MH2 domain containing protein	0.0126	0.6648	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0203	0.1233
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.1399	0.1399
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2089	0.3009
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.2305	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0015	0.0126	0.0126
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0053	0.2305	0.2207
Echinococcus multilocularis	expressed conserved protein	0.0107	0.5499	0.5575
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0203	0.008
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2305	0.3341
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0026	0.0753	0.0635
Schistosoma mansoni	hypothetical protein	0.018	0.9763	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0116	0.6008	0.6103
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1525	0.2145
Echinococcus multilocularis	geminin	0.018	0.9763	1
Schistosoma mansoni	hypothetical protein	0.0047	0.1985	0.1929
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0026	0.0753	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0039	0.1525	0.1417
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.1399	0.1399
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0015	0.0126	0.0126
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0026	0.0753	0.0635
Entamoeba histolytica	hypothetical protein	0.008	0.3901	0.6534
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.1399	0.1399
Echinococcus multilocularis	Niemann Pick C1 protein	0.0114	0.5904	0.5996
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0015	0.0126	0.0126
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	0.0026	0.0753	0.0635
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0203	0.008
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0203	0.008
Brugia malayi	Niemann-Pick C1 protein precursor	0.0114	0.5904	0.8859
Onchocerca volvulus		0.0053	0.2305	1
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0026	0.0753	0.0753
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.2305	0.2207
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2305	0.3341
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.0203	1
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.2089	0.2037
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.2305	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0203	1
Brugia malayi	hypothetical protein	0.008	0.3901	0.5788
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	1	1
Schistosoma mansoni	hypothetical protein	0.008	0.3901	0.3917
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0203	0.0119
Echinococcus multilocularis	Niemann Pick C1 protein	0.0163	0.8773	0.8972
Loa Loa (eye worm)	hypothetical protein	0.0114	0.5904	0.8859
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0753	0.065
Schistosoma mansoni	patched 1	0.0049	0.2089	0.2037
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.2089	0.1988
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0126	0.0126
Echinococcus multilocularis	protein patched	0.0049	0.2089	0.2037
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.2305	0.2207
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2305	0.3341
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0026	0.0753	0.0961
Echinococcus granulosus	Niemann Pick C1 protein	0.0163	0.8773	0.8972
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0114	0.5904	1
Schistosoma mansoni	transcription factor LCR-F1	0.008	0.3901	0.3917
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0203	0.008
Plasmodium falciparum	acyl-CoA synthetase	0.0039	0.1525	1
Plasmodium vivax	ornithine aminotransferase, putative	0.0026	0.0753	0.448
Mycobacterium ulcerans	hypothetical protein	0.0184	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.2305	0.2207
Entamoeba histolytica	hypothetical protein	0.008	0.3901	0.6534
Schistosoma mansoni	hypothetical protein	0.0047	0.1985	0.1929
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.2305	0.3341
Mycobacterium leprae	Probable Acetylornithine aminotransferase ArgD	0.0026	0.0753	0.0635
Echinococcus granulosus	Niemann Pick C1 protein	0.0114	0.5904	0.5996
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0053	0.2305	0.2207
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.2305	0.3771
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0015	0.0126	0.0126
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0026	0.0753	0.0635
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0203	0.008
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.2089	0.2037
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2734	0.3999
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.2305	0.2305
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.0203	0.008
Brugia malayi	isocitrate dehydrogenase	0.0017	0.0203	0.0119
Schistosoma mansoni	hypothetical protein	0.0047	0.1985	0.1929
Mycobacterium ulcerans	hypothetical protein	0.0053	0.2305	0.2207
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0126	0.0126
Entamoeba histolytica	hypothetical protein	0.008	0.3901	0.6534
Plasmodium vivax	acyl-CoA synthetase, putative	0.0039	0.1525	1
Echinococcus granulosus	Aminotransferase class III	0.0026	0.0753	0.065
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0053	0.2305	0.2207
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0.0203	0.0552
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0039	0.1525	0.1525
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	0.6648	1
Schistosoma mansoni	hypothetical protein	0.0047	0.1985	0.1929
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.1399	0.1399
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0753	0.065
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1525	0.2145
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.2305	0.2207
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.0203	0.0203
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.2089	0.3009
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0015	0.0126	0.0126
Echinococcus multilocularis	Aminotransferase class III	0.0026	0.0753	0.065
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.2305	0.3341
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.0203	0.0119
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.2305	0.3341
Mycobacterium ulcerans	L-lysine aminotransferase	0.0026	0.0753	0.0635
Echinococcus granulosus	expressed conserved protein	0.0107	0.5499	0.5575
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0026	0.0753	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0015	0.0126	0.0126
Echinococcus multilocularis	protein dispatched 1	0.0056	0.2494	0.2457
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0026	0.0753	0.065
Brugia malayi	CHE-14 protein	0.0049	0.2089	0.3009
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0053	0.2305	0.2305
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1525	0.2145
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0203	1
Echinococcus granulosus	geminin	0.018	0.9763	1
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0026	0.0753	0.0635
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.008	0.3901	0.3917
Schistosoma mansoni	hypothetical protein	0.018	0.9763	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0039	0.1525	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.008	0.3901	0.3917
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0026	0.0753	0.0753
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0.0203	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1525	0.2145
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0015	0.0126	0.0126
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0203	0.1233
Mycobacterium leprae	PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT)	0.0026	0.0753	0.0635
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0053	0.2305	0.2207
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0203	0.0355
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.0203	0.0552
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0026	0.0753	0.0635
Echinococcus granulosus	ornithine aminotransferase	0.0026	0.0753	0.065
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0203	0.008
Plasmodium falciparum	ornithine aminotransferase	0.0026	0.0753	0.448
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.2305	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0126	0.0126
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0026	0.0753	0.0753
Entamoeba histolytica	acyl-coA synthetase, putative	0.0053	0.2305	0.3771
Entamoeba histolytica	hypothetical protein	0.008	0.3901	0.6534
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1525	0.2145
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	0.6648	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	5.6 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	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: CHEMBL2135484

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 1712971