TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.4 | Formula: C17H17N3O4S
H donors: 3 H acceptors: 5 LogP: 3.18 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1[nH]nc(c1c1csc(n1)C)c1c(O)cc(cc1O)C
InChi: 1S/C17H17N3O4S/c1-4-24-17(23)16-13(10-7-25-9(3)18-10)15(19-20-16)14-11(21)5-8(2)6-12(14)22/h5-7,21-22H,4H2,1-3H3,(H,19,20)
InChiKey: OTTSXEJVEQPMFZ-UHFFFAOYSA-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	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0069	0.0297	0.0311
Onchocerca volvulus		0.0069	0.0297	0.5
Echinococcus granulosus	long chain fatty acid transport protein 4	0.1529	0.9682	1
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Onchocerca volvulus		0.0069	0.0297	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0069	0.0297	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0297	0.0297
Onchocerca volvulus		0.0069	0.0297	0.5
Schistosoma mansoni	FFA transport protein	0.1529	0.9682	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0069	0.0297	0.0307
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0069	0.0297	0.0297
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0069	0.0297	0.5
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0069	0.0297	0.0311
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0069	0.0297	0.0307
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.1578	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.1509	0.9553	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0297	0.0311
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0069	0.0297	0.0311
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.1529	0.9682	1
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0069	0.0297	0.0297
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0069	0.0297	0.0297
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0069	0.0297	0.0297
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.1509	0.9553	1
Onchocerca volvulus		0.0069	0.0297	0.5
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0049	0.0168	0.0176
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0069	0.0297	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0297	0.0311
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0069	0.0297	0.0297
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.1529	0.9682	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0069	0.0297	0.0297
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0069	0.0297	0.0311
Leishmania major	acetyl-CoA synthetase, putative	0.0069	0.0297	0.0311
Trichomonas vaginalis	antibiotic synthetase, putative	0.0069	0.0297	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0069	0.0297	0.0311
Mycobacterium ulcerans	hypothetical protein	0.0069	0.0297	0.0297
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0069	0.0297	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0297	0.0297
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0069	0.0297	0.0307
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0069	0.0297	0.0297
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0069	0.0297	1
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Leishmania major	fatty acid transporter protein-like protein	0.1509	0.9553	1
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0069	0.0297	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0297	0.0297
Trichomonas vaginalis	antibiotic synthetase, putative	0.0069	0.0297	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0069	0.0297	0.0311
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0297	0.0311
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0297	0.0311
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0069	0.0297	0.0307
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0069	0.0297	0.0297
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0069	0.0297	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Loa Loa (eye worm)	oxidoreductase	0.0069	0.0297	0.0297
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0069	0.0297	0.0311
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.1578	1	1
Onchocerca volvulus		0.0069	0.0297	0.5
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0069	0.0297	0.5
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.1529	0.9682	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0297	0.0311
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0069	0.0297	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Giardia lamblia	DINP protein human, muc B family	0.0023	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0069	0.0297	0.0311
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0297	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0297	0.0297
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0069	0.0297	0.0297
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0069	0.0297	0.0311
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0069	0.0297	0.0307
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0069	0.0297	0.0307
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0069	0.0297	0.0311
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0069	0.0297	0.0307
Entamoeba histolytica	acyl-coA synthetase, putative	0.0069	0.0297	1
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0069	0.0297	0.0297
Brugia malayi	AMP-binding enzyme family protein	0.0069	0.0297	0.0297
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0069	0.0297	0.0297
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0069	0.0297	0.0297
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0069	0.0297	0.5
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0069	0.0297	0.5
Leishmania major	acetyl-CoA synthetase, putative	0.0069	0.0297	0.0311
Toxoplasma gondii	propionate-CoA ligase	0.0069	0.0297	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0069	0.0297	0.0297

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 112.219 um	PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]	ChEMBL.	No reference
Potency (functional)	0.0522 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1528106

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 1391471