TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 572.693 | Formula: C32H33FN4O3S
H donors: 2 H acceptors: 5 LogP: 3.96 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OCC[C@H]1c2c(CN1[S@@](=O)C(C)(C)C)cc(nc2c1cccc(c1)c1cccnc1)C(=O)NCc1ccccc1F
InChi: 1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-25-17-27(31(39)35-19-24-8-4-5-12-26(24)33)36-30(29(25)28(37)13-15-38)22-10-6-9-21(16-22)23-11-7-14-34-18-23/h4-12,14,16-18,28,38H,13,15,19-20H2,1-3H3,(H,35,39)/t28-,41-/m0/s1
InChiKey: YOONRACURWGVIS-VELXTTODSA-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 ulcerans	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
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
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	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable 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 leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	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
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0415	0.4964	0.4964
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Echinococcus granulosus	neuroligin	0.0136	0.1349	0.1349
Loa Loa (eye worm)	hypothetical protein	0.004	0.0109	0.0109
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0349	0.0349
Onchocerca volvulus		0.0136	0.1349	1
Schistosoma mansoni	hypothetical protein	0.004	0.0109	0.0109
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0337	0.3955	0.3955
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0184	0.1965	0.5
Echinococcus granulosus	acetylcholinesterase	0.0804	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0283	0.3247	0.3247
Loa Loa (eye worm)	acetylcholinesterase 1	0.0804	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0076	0.0571	0.0571
Mycobacterium ulcerans	hypothetical protein	0.0184	0.1965	1
Brugia malayi	Carboxylesterase family protein	0.0136	0.1349	0.1349
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	0.1965	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0136	0.1349	0.1349
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0136	0.1349	0.1349
Brugia malayi	Carboxylesterase family protein	0.0136	0.1349	0.1349
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0661	0.0661
Echinococcus multilocularis	acetylcholinesterase	0.0804	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0109	0.0109
Echinococcus granulosus	GPCR family 3 C terminal	0.0055	0.0298	0.0298
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0415	0.4964	0.4964
Brugia malayi	Carboxylesterase family protein	0.0136	0.1349	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0804	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0384	0.4553	0.4553
Loa Loa (eye worm)	hypothetical protein	0.0415	0.4964	0.4964
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0283	0.3247	0.3247
Onchocerca volvulus	Poor gastrulation protein homolog	0.0055	0.0298	0.221
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0076	0.0571	0.0571
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0086	0.0709	0.0709
Loa Loa (eye worm)	carboxylesterase	0.0804	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0804	1	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0086	0.0709	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0709	0.0709
Entamoeba histolytica	hypothetical protein	0.0032	0	0.5
Schistosoma mansoni	gliotactin	0.0136	0.1349	0.1349
Onchocerca volvulus		0.0136	0.1349	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0136	0.1349	0.1349
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	0.1965	1
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	0.1965	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0349	0.0349
Echinococcus multilocularis	carboxylesterase 5A	0.0804	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Loa Loa (eye worm)	glutamate receptor	0.0337	0.3955	0.3955
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Onchocerca volvulus		0.0136	0.1349	1
Loa Loa (eye worm)	hypothetical protein	0.0804	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0136	0.1349	0.1349
Schistosoma mansoni	metabotropic glutamate receptor	0.0164	0.1717	0.1717
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0349	0.0349
Echinococcus granulosus	BC026374 protein S09 family	0.0136	0.1349	0.1349
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0349	0.0349
Brugia malayi	Carboxylesterase family protein	0.0136	0.1349	0.1349
Schistosoma mansoni	acetylcholinesterase	0.0136	0.1349	0.1349
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0136	0.1349	0.1349
Brugia malayi	metabotropic glutamate receptor type 2	0.0164	0.1717	0.1717
Trypanosoma cruzi	extracellular receptor, putative	0.0032	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0804	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0136	0.1349	0.1349
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0661	0.0661
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0136	0.1349	0.5772
Loa Loa (eye worm)	carboxylesterase	0.0136	0.1349	0.1349
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	0.1965	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0136	0.1349	0.5772
Loa Loa (eye worm)	glutamate receptor	0.0133	0.1307	0.1307
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0136	0.1349	0.1349
Brugia malayi	Receptor family ligand binding region containing protein	0.0086	0.0709	0.0709
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0055	0.0298	0.221
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0076	0.0571	0.0571
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0055	0.0298	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0298	0.0298
Echinococcus granulosus	carboxylesterase 5A	0.0804	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Echinococcus multilocularis	acetylcholinesterase	0.0804	1	1
Loa Loa (eye worm)	carboxylesterase	0.0136	0.1349	0.1349
Leishmania major	extracellular receptor, putative	0.0032	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0441	0.0441
Onchocerca volvulus		0.0136	0.1349	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0136	0.1349	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1349	0.1349
Brugia malayi	hypothetical protein	0.0136	0.1349	0.1349
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0306	0.3545	0.3545
Schistosoma mansoni	BC026374 protein (S09 family)	0.0136	0.1349	0.1349
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0055	0.0298	0.0298
Brugia malayi	Carboxylesterase family protein	0.0804	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0076	0.0571	0.0571
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0283	0.3247	0.3247
Onchocerca volvulus		0.0136	0.1349	1
Echinococcus multilocularis	neuroligin	0.0136	0.1349	0.1349
Schistosoma mansoni	hypothetical protein	0.0055	0.0298	0.0298
Echinococcus granulosus	para nitrobenzyl esterase	0.0136	0.1349	0.1349

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	9.55 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: CHEMBL2140651

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 1704601