TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 721.342 | Formula: C18H12F17N3O6S
H donors: 2 H acceptors: 6 LogP: 6 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: ONC(=O)C(N(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C18H12F17N3O6S/c1-7(10(39)36-40)37(6-8-2-4-9(5-3-8)38(41)42)45(43,44)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-5,7,40H,6H2,1H3,(H,36,39)
InChiKey: BNMHWGJBZGPFLG-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
Clostridium perfringens (strain 13 / Type A)	Microbial collagenase	Starlite/ChEMBL	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
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0012	0.0089	0.0759
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0124	0.246	0.3375
Loa Loa (eye worm)	aminopeptidase in chromosome III	0.0025	0.0361	0.3467
Schistosoma mansoni	pyruvate kinase	0.0039	0.0667	0.0653
Brugia malayi	AMP-binding enzyme family protein	0.0056	0.1016	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0039	0.067	0.0787
Schistosoma mansoni	polycystin 1-related	0.0032	0.0518	0.0503
Plasmodium falciparum	pyruvate kinase 2	0.002	0.0264	0.0118
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0552	0.5371
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1016	1
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0016	0.0184	0.0071
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1347	0.1724
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0016	0.0184	0.0169
Echinococcus granulosus	pyruvate kinase	0.002	0.0264	0.0249
Trypanosoma brucei	pyruvate kinase 1, putative	0.0039	0.0667	0.2122
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0667	0.6519
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0056	0.1016	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0416	0.402
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0016	0.0184	0.0071
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Echinococcus multilocularis	cpg binding protein	0.0036	0.0593	0.0578
Echinococcus granulosus	leucine aminopeptidase protein	0.0124	0.246	0.2448
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0667	0.5803
Mycobacterium ulcerans	acyl-CoA synthetase	0.0056	0.1016	0.1234
Echinococcus granulosus	pyruvate kinase	0.002	0.0264	0.0249
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0059	0.0044
Toxoplasma gondii	pyruvate kinase PyKII	0.002	0.0264	0.0349
Schistosoma mansoni	cpg binding protein	0.0034	0.0552	0.0537
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0059	0.046
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0124	0.246	1
Mycobacterium ulcerans	pyruvate kinase	0.0039	0.0667	0.0716
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0039	0.067	0.0787
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0667	0.0653
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0016	0.0184	0.0169
Plasmodium vivax	acyl-CoA synthetase, putative	0.0042	0.0719	0.0792
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1352	0.1338
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0552	0.5371
Brugia malayi	cytosol aminopeptidase	0.0025	0.0361	0.3467
Schistosoma mansoni	pyruvate kinase	0.0039	0.0667	0.0653
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.1347	0.1333
Toxoplasma gondii	pyruvate kinase PyK1	0.0039	0.0667	0.2122
Chlamydia trachomatis	cytosol aminopeptidase	0.0124	0.246	1
Echinococcus multilocularis	leucyl aminopeptidase	0.0025	0.0361	0.0346
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0124	0.246	0.3422
Echinococcus multilocularis	pyruvate kinase	0.0031	0.0492	0.0478
Onchocerca volvulus		0.0056	0.1016	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1347	0.1333
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Onchocerca volvulus		0.0034	0.0552	0.4418
Schistosoma mansoni	pyruvate kinase	0.002	0.0264	0.0249
Mycobacterium ulcerans	acyl-CoA synthetase	0.0056	0.1016	0.1234
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0667	0.5803
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0184	0.1707
Echinococcus multilocularis	leucyl aminopeptidase	0.0025	0.0361	0.0346
Schistosoma mansoni	PwLAP aminopeptidase (M17 family)	0.0025	0.0361	0.0346
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0667	1
Echinococcus multilocularis	pyruvate kinase	0.002	0.0264	0.0249
Echinococcus granulosus	cpg binding protein	0.0036	0.0593	0.0578
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0667	1
Leishmania major	pyruvate kinase	0.0039	0.0667	0.2122
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0056	0.1016	0.1234
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0184	0.0071
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0016	0.0184	0.0071
Echinococcus granulosus	pyruvate kinase	0.002	0.0264	0.0249
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0039	0.0667	0.6519
Schistosoma mansoni	acetyl-CoA synthetase	0.0016	0.0184	0.0169
Schistosoma mansoni	cpg binding protein	0.0036	0.0593	0.0578
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0667	0.0653
Brugia malayi	AMP-binding enzyme family protein	0.0056	0.1016	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0667	0.5803
Echinococcus multilocularis	pyruvate kinase	0.002	0.0264	0.0249
Schistosoma mansoni	cpg binding protein	0.0036	0.0593	0.0578
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0025	0.0361	0.3467
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0039	0.0667	0.0782
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1347	0.1333
Trichomonas vaginalis	antibiotic synthetase, putative	0.0016	0.0184	0.2762
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0056	0.1016	0.1296
Mycobacterium ulcerans	hypothetical protein	0.0056	0.1016	0.1234
Giardia lamblia	Pyruvate kinase	0.0039	0.0667	1
Treponema pallidum	hypothetical protein	0.0335	0.6928	0.5
Echinococcus granulosus	pyruvate kinase	0.0039	0.0667	0.0653
Trypanosoma brucei	pyruvate kinase 1	0.0039	0.0667	0.2122
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0124	0.246	1
Plasmodium vivax	pyruvate kinase 2, putative	0.002	0.0264	0.0118
Leishmania major	4-coumarate:coa ligase-like protein	0.0056	0.1016	0.3656
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0056	0.0432
Plasmodium falciparum	acyl-CoA synthetase	0.0042	0.0719	0.0792
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Leishmania major	4-coumarate:coa ligase-like protein	0.0056	0.1016	0.3656
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.7032
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0042	0.0719	0.0287
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0335	0.6928	1
Brugia malayi	Aminopeptidase ZK353.6 in chromosome III	0.0025	0.0361	0.3467
Trypanosoma brucei	aminopeptidase, putative	0.0025	0.0361	0.0776
Onchocerca volvulus		0.0021	0.028	0.1153
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0059	0.0044
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0184	0.0071
Schistosoma mansoni	hypothetical protein	0.048	1	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0016	0.0184	0.0071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0056	0.1016	0.1234
Entamoeba histolytica	acyl-coA synthetase, putative	0.0056	0.1016	1
Echinococcus multilocularis	pyruvate kinase	0.002	0.0264	0.0249
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0124	0.246	0.3375
Echinococcus multilocularis	leucine aminopeptidase protein	0.0124	0.246	0.2448
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0042	0.0719	0.0792
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0056	0.1016	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.7032
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0016	0.0184	0.0071
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0124	0.246	1
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Brugia malayi	AMP-binding enzyme family protein	0.0056	0.1016	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0056	0.1016	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.7032
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1347	0.1724
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0056	0.1016	1
Plasmodium vivax	pyruvate kinase, putative	0.0039	0.0667	0.0716
Leishmania major	pyruvate kinase	0.0039	0.0667	0.2122
Entamoeba histolytica	pyruvate kinase, putative	0.0027	0.0416	0.2789
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0667	0.6519
Loa Loa (eye worm)	oxidoreductase	0.0016	0.0184	0.1707
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.1347	0.5108
Loa Loa (eye worm)	pyruvate kinase-PB	0.0027	0.0416	0.402
Echinococcus granulosus	leucyl aminopeptidase	0.0025	0.0361	0.0346
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0039	0.0667	0.6519
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.119	0.442
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0016	0.0184	0.0071
Echinococcus granulosus	ankyrin repeat domain containing protein 17	0.0025	0.0361	0.0346
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0042	0.0719	0.0858
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0039	0.067	0.0787
Echinococcus granulosus	leucyl aminopeptidase	0.0025	0.0361	0.0346
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0335	0.6928	1
Echinococcus granulosus	pyruvate kinase	0.0039	0.0667	0.0653
Loa Loa (eye worm)	aminopeptidase in chromosome V	0.0025	0.0361	0.3467
Brugia malayi	Aminopeptidase W07G4.4 in chromosome V	0.0025	0.0361	0.3467
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0124	0.246	0.3375
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0335	0.6928	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.7032
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0016	0.0184	0.1707
Echinococcus multilocularis	dnaJ subfamily B	0.048	1	1
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0335	0.6928	1
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0016	0.0184	0.1707
Schistosoma mansoni	leucine aminopeptidase	0.0025	0.0361	0.0346
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0039	0.067	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0184	0.1707
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.1347	0.1333
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0056	0.1016	0.1234
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0184	0.0071
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0056	0.1016	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1016	1
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0667	0.6519
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1347	0.1724
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.7569	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0039	0.0667	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1016	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0335	0.6928	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0056	0.1016	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.7032
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.0667	0.2122
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.1347	0.1783
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0124	0.246	1
Echinococcus multilocularis	leucyl aminopeptidase	0.0025	0.0361	0.0346
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Mycobacterium ulcerans	leucyl aminopeptidase	0.0124	0.246	0.3375
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0124	0.246	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0016	0.0184	0.0071
Plasmodium falciparum	pyruvate kinase	0.0039	0.0667	0.0716
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0056	0.1016	0.1296
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0667	0.6519
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0184	0.1707
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0025	0.0361	0.0776
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.1347	0.5108
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0184	0.0071
Trichomonas vaginalis	antibiotic synthetase, putative	0.0016	0.0184	0.2762
Leishmania major	4-coumarate:coa ligase-like protein	0.0056	0.1016	0.3656
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.0667	0.2122

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957
Ki (binding)	= 7 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957

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

No external resources registered for this compound

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 251949