TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.454 | Formula: C18H20N6O5S
H donors: 3 H acceptors: 7 LogP: 1.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1O)NS(=O)(=O)OC[C@@H]1CC[C@@H](C1)n1cnc2c1c(N)ncn2
InChi: 1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)22-10-24(15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1
InChiKey: QNELDFKVSYNMOB-NEPJUHHUSA-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	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	Get druggable targets OG5_146698	All targets in OG5_146698
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	Get druggable targets OG5_146698	All targets in OG5_146698

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	565 aa	475 aa	27.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	FTZ F1 alpha	0.0117	0.039	0.039
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0117	0.039	0.0406
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0062	0.0042	0.1071
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0117	0.039	0.039
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0117	0.039	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0117	0.039	0.039
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0117	0.039	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.1579	0.961	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0117	0.039	0.039
Brugia malayi	hypothetical protein	0.0062	0.0042	0.1071
Schistosoma mansoni	coup transcription factor	0.0117	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0117	0.039	1
Brugia malayi	nuclear hormone receptor	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0117	0.039	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0117	0.039	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0117	0.039	1
Onchocerca volvulus		0.0117	0.039	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.0042	0.1071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0117	0.039	0.039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0117	0.039	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0117	0.039	0.0406
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0117	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0117	0.039	1
Schistosoma mansoni	thyroid hormone receptor	0.0117	0.039	0.039
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0117	0.039	0.039
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0675	0.3908	0.5
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0062	0.0042	0.0043
Schistosoma mansoni	nuclear hormone receptor	0.0117	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0042	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0117	0.039	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0117	0.039	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0117	0.039	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0117	0.039	0.039
Brugia malayi	nuclear receptor NHR-88	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0117	0.039	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0062	0.0042	0.0042
Schistosoma mansoni	RAR-like nuclear receptor	0.0117	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0042	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0117	0.039	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0117	0.039	0.0406
Echinococcus multilocularis	ecdysone induced protein 78C	0.0117	0.039	0.0406
Brugia malayi	ecdysteroid receptor	0.0117	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0117	0.039	0.039
Loa Loa (eye worm)	steroid hormone receptor	0.0117	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0042	0.1071
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0117	0.039	0.0406
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0117	0.039	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0117	0.039	0.039
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0117	0.039	0.039
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0117	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0117	0.039	0.0406
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0117	0.039	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0675	0.3908	0.5
Brugia malayi	steroid hormone receptor	0.0117	0.039	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0117	0.039	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0117	0.039	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0042	0.1071
Brugia malayi	hypothetical protein	0.0062	0.0042	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0042	0.1071
Brugia malayi	Nuclear hormone receptor-like 1	0.0117	0.039	1
Brugia malayi	Steroid receptor seven-up type 2	0.0117	0.039	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0117	0.039	0.039
Echinococcus multilocularis	FTZ F1 alpha	0.0117	0.039	0.0406
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0117	0.039	0.039
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0117	0.039	1
Schistosoma mansoni	retinoic acid receptor RXR	0.1641	1	1
Brugia malayi	nuclear receptor RXR	0.0062	0.0042	0.1071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0117	0.039	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0117	0.039	0.039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0117	0.039	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0117	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0062	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0117	0.039	1
Schistosoma mansoni	thyroid hormone receptor	0.0117	0.039	0.039
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0062	0.0042	0.0042
Onchocerca volvulus	Bile acid receptor homolog	0.0117	0.039	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0117	0.039	0.0406
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0117	0.039	0.039
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.0042	0.1071

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.061 uM	Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay	ChEMBL.	17181146
Ki app (binding)	= 0.061 uM	Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay	ChEMBL.	17181146
MIC99 (functional)	0	Inhibitory activity against Yersinia pseudotuberculosis ATCC 6902	ChEMBL.	17181146
MIC99 (functional)	> 200 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv	ChEMBL.	17181146
MIC99 (functional)	> 200 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv	ChEMBL.	17181146

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: CHEMBL385125

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 411449