TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.305 | Formula: C18H16BrN3O6S
H donors: 3 H acceptors: 6 LogP: 1.5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)Br)CCN1C(=O)c2c(C1=O)cccc2
InChi: 1S/C18H16BrN3O6S/c19-11-5-7-12(8-6-11)29(27,28)21-15(16(23)20-26)9-10-22-17(24)13-3-1-2-4-14(13)18(22)25/h1-8,15,21,26H,9-10H2,(H,20,23)/t15-/m1/s1
InChiKey: MTDVSXPXWCWOED-OAHLLOKOSA-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	ADAM metallopeptidase domain 17	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Onchocerca volvulus	Matrilysin homolog	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Brugia malayi	Matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative	Get druggable targets OG5_129064	All targets in OG5_129064

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Disintegrin family protein	ADAM metallopeptidase domain 17	824 aa	724 aa	27.4 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0039	0.0156	0.0156
Entamoeba histolytica	hypothetical protein	0.0042	0.0224	0.6177
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0412	0.8458	0.8458
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0094	0.0094
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.0303	0.5
Mycobacterium ulcerans	hydrolase	0.0109	0.1717	0.8466
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0122	0.2011	0.2011
Mycobacterium leprae	PROBABLE HYDROLASE	0.0109	0.1717	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0122	0.2011	0.7445
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0109	0.1717	0.1717
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0176	0.3216	0.7569
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.014	0.2403	0.2403
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1717	0.1717
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.014	0.2403	0.2403
Schistosoma mansoni	hypothetical protein	0.0197	0.3671	0.8638
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.2011	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0482	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2421	0.2421
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0109	0.1717	0.853
Loa Loa (eye worm)	hypothetical protein	0.0176	0.3216	0.3216
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0094	0.0094
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2421	0.2421
Schistosoma mansoni	hypothetical protein	0.0197	0.3671	0.8638
Trichomonas vaginalis	bromodomain-containing protein, putative	0.005	0.0395	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0526	0.0526
Trypanosoma cruzi	glutathione-S-transferase/glutaredoxin, putative	0.0152	0.2668	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0097	0.1442	0.3393
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2421	0.2421
Brugia malayi	Matrixin family protein	0.0089	0.1283	0.1283
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.1524	0.1524
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.1524	0.1524
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0105	0.1634	0.1634
Entamoeba histolytica	acetyltransferase, GNAT family	0.0045	0.0303	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0224	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0549	0.0549
Echinococcus granulosus	histone acetyltransferase KAT2B	0.005	0.0395	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2668	0.2668
Brugia malayi	Matrixin family protein	0.0303	0.6036	0.6036
Echinococcus granulosus	survival motor neuron protein 1	0.0482	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0122	0.2011	0.2011
Loa Loa (eye worm)	hypothetical protein	0.0468	0.9706	0.9706
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.005	0.0395	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0224	0.0224
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.005	0.0395	0.5
Schistosoma mansoni	lamin	0.0056	0.0549	0.1293
Onchocerca volvulus	Matrilysin homolog	0.0285	0.5638	1
Loa Loa (eye worm)	matrixin family protein	0.0198	0.3706	0.3706
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0412	0.8458	0.8458
Onchocerca volvulus		0.0152	0.2668	0.4164
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2421	0.2421
Onchocerca volvulus		0.0097	0.1442	0.1753
Echinococcus multilocularis	musashi	0.0056	0.0549	0.0549
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.2011	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0122	0.2011	0.4732
Trypanosoma cruzi	glutathione-S-transferase/glutaredoxin, putative	0.0152	0.2668	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0097	0.1442	0.1442
Loa Loa (eye worm)	hypothetical protein	0.0482	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1283	0.1283
Trypanosoma brucei	Prostaglandin E synthase	0.0152	0.2668	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0168	0.3038	0.3038
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0141	0.2421	0.2421
Onchocerca volvulus	Matrilysin homolog	0.0089	0.1283	0.1442
Echinococcus granulosus	geminin	0.0197	0.3671	0.3671
Schistosoma mansoni	lipoxygenase	0.0137	0.234	0.5508
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0098	0.1478	0.1478
Brugia malayi	hypothetical protein	0.0042	0.0224	0.0224
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0039	0.0156	0.0367
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0164	0.2933	0.2933
Loa Loa (eye worm)	transcription factor SMAD2	0.0266	0.5197	0.5197
Echinococcus multilocularis	geminin	0.0197	0.3671	0.3671
Schistosoma mansoni	hypothetical protein	0.0127	0.2114	0.4976
Brugia malayi	acetyltransferase, GNAT family protein	0.0168	0.3038	0.3038
Onchocerca volvulus		0.0089	0.1283	0.1442
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.005	0.0395	0.1169
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0224	0.0224
Loa Loa (eye worm)	intermediate filament protein	0.0056	0.0549	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1442	0.1442
Echinococcus granulosus	adam 17 protease	0.0245	0.4743	0.4743
Entamoeba histolytica	hypothetical protein	0.0042	0.0224	0.6177
Loa Loa (eye worm)	matrix metalloproteinase	0.0089	0.1283	0.1283
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0141	0.2421	0.2421
Echinococcus granulosus	lamin dm0	0.0056	0.0549	0.0549
Loa Loa (eye worm)	MH2 domain-containing protein	0.0266	0.5197	0.5197
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0224	0.0526
Schistosoma mansoni	lamin	0.0056	0.0549	0.1293
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.005	0.0395	0.1169
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.0303	0.5
Brugia malayi	intermediate filament protein	0.0056	0.0549	0.0549
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2421	0.5697
Loa Loa (eye worm)	inositol-1	0.0036	0.0094	0.0094
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0097	0.1442	0.1442
Brugia malayi	Hemopexin family protein	0.0127	0.2114	0.2114
Loa Loa (eye worm)	acetyltransferase	0.0168	0.3038	0.3038
Schistosoma mansoni	hypothetical protein	0.0098	0.1478	0.3478
Echinococcus granulosus	intermediate filament protein	0.0056	0.0549	0.0549
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0094	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.1524	0.1524
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0122	0.2011	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0056	0.0549	0.0549
Brugia malayi	hypothetical protein	0.0152	0.2668	0.2668
Brugia malayi	Matrixin family protein	0.0089	0.1283	0.1283
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.4249	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0168	0.3038	0.7148
Entamoeba histolytica	hypothetical protein	0.0042	0.0224	0.6177
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0819	0.0819
Schistosoma mansoni	survival motor neuron protein	0.0098	0.1478	0.3478
Schistosoma mansoni	lipoxygenase	0.0096	0.1424	0.3351
Brugia malayi	Matrixin family protein	0.0089	0.1283	0.1283
Brugia malayi	MH2 domain containing protein	0.0266	0.5197	0.5197
Schistosoma mansoni	aldehyde dehydrogenase	0.0122	0.2011	0.4732
Toxoplasma gondii	aldehyde dehydrogenase	0.0122	0.2011	0.7445
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0105	0.1634	0.3846
Echinococcus multilocularis	lamin dm0	0.0056	0.0549	0.0549
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0137	0.234	0.234
Echinococcus multilocularis	adam	0.0039	0.0156	0.0156
Echinococcus multilocularis	adam 17 protease	0.0223	0.4249	0.4249
Echinococcus multilocularis	lamin	0.0056	0.0549	0.0549
Toxoplasma gondii	prostaglandin-E synthase	0.0152	0.2668	1
Brugia malayi	Matrixin family protein	0.0089	0.1283	0.1283
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2421	0.5697
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0105	0.1634	0.1634
Echinococcus granulosus	adam	0.0039	0.0156	0.0156
Entamoeba histolytica	hypothetical protein	0.0042	0.0224	0.6177
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.1517	0.3571
Echinococcus granulosus	lamin	0.0056	0.0549	0.0549
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0094	0.0222
Loa Loa (eye worm)	hypothetical protein	0.01	0.1524	0.1524
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2421	0.5697
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0094	0.0222
Schistosoma mansoni	intermediate filament proteins	0.0056	0.0549	0.1293
Onchocerca volvulus		0.0098	0.1478	0.1825
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1283	0.1283
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0198	0.3706	0.6202
Schistosoma mansoni	hypothetical protein	0.0069	0.0819	0.1927
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0819	0.0819
Loa Loa (eye worm)	matrixin family protein	0.0303	0.6036	0.6036
Onchocerca volvulus		0.0127	0.2114	0.3075
Leishmania major	glutathione-S-transferase/glutaredoxin, putative	0.0152	0.2668	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0097	0.1442	0.1442
Brugia malayi	Inositol-1	0.0036	0.0094	0.0094
Brugia malayi	Intermediate filament tail domain containing protein	0.0056	0.0549	0.0549
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0105	0.1634	0.1634
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.2011	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0137	0.234	0.234

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human recombinant ADAM10 by fluorometric assay	ChEMBL.	20180536
IC50 (binding)	= 0.9 nM	Inhibition of human recombinant MMP14 by fluorometric assay	ChEMBL.	20180536
IC50 (binding)	= 1.1 nM	Inhibition of MMP9 by fluorometric assay	ChEMBL.	20180536
IC50 (binding)	= 1.5 nM	Inhibition of MMP2 by fluorometric assay	ChEMBL.	20180536
IC50 (binding)	= 4 nM	Inhibition of MMP1 by fluorometric assay	ChEMBL.	20180536
IC50 (binding)	= 210 nM	Inhibition of human recombinant ADAM17 by fluorometric assay	ChEMBL.	20180536
Inhibition (binding)	= 2900 %	Inhibition of ADAM-17-mediated sALCAM release in human A2774 cells at 10 uM by ELISA	ChEMBL.	20180536

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: CHEMBL1092104

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 1120284