TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.497 | Formula: C20H23FN6O5S
H donors: 2 H acceptors: 6 LogP: 0.24 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NC(=O)N[C@]1(C)CS(=O)(=O)N1CCN(CC1)c1ncc(cn1)OCc1ccc(cc1)F
InChi: 1S/C20H23FN6O5S/c1-20(17(28)24-19(29)25-20)13-33(30,31)27-8-6-26(7-9-27)18-22-10-16(11-23-18)32-12-14-2-4-15(21)5-3-14/h2-5,10-11H,6-9,12-13H2,1H3,(H2,24,25,28,29)/t20-/m1/s1
InChiKey: QJVAYGYFNIIDHO-HXUWFJFHSA-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	matrix metallopeptidase 13 (collagenase 3)	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0171	0.123	0.7136
Loa Loa (eye worm)	hypothetical protein	0.031	0.236	0.7871
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0186	1
Trypanosoma brucei	hypothetical protein	0.0109	0.0734	0.5
Onchocerca volvulus		0.0037	0.015	0.0536
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0302	0.0197
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0085	0.0274
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.0996	0.3226
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.0964	0.3122
Echinococcus multilocularis	lamin dm0	0.0053	0.0275	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0061	0.0205
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Brugia malayi	Alpha-L-fucosidase family protein	0.0389	0.2998	1
Schistosoma mansoni	intermediate filament proteins	0.0053	0.0275	0.0891
Brugia malayi	follicle stimulating hormone receptor	0.0232	0.1726	0.5756
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0046	0.0155
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.0623	0.2019
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0186	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0267	0.0892
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0302	0.0197
Echinococcus granulosus	intermediate filament protein	0.0053	0.0275	0.0891
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0085	0.0274
Onchocerca volvulus		0.0232	0.1724	1
Schistosoma mansoni	lamin	0.0053	0.0275	0.0891
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0272	0.0907
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0025	0.0054	0.0176
Brugia malayi	intermediate filament protein	0.0053	0.0275	0.0918
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0302	0.098
Brugia malayi	Matrixin family protein	0.0026	0.0061	0.0205
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.0734	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0186	0.0602
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0158	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0275	0.0918
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0085	0.0274
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.0077	0.0257
Loa Loa (eye worm)	matrixin family protein	0.0064	0.0364	0.1213
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0025	0.0054	0.0176
Brugia malayi	Matrixin family protein	0.0026	0.0061	0.0205
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0302	0.098
Onchocerca volvulus		0.0053	0.0275	0.1286
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0158	0.5
Onchocerca volvulus	Matrilysin homolog	0.0058	0.0321	0.1562
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.1724	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0046	0.0155
Loa Loa (eye worm)	matrix metalloproteinase	0.0026	0.0061	0.0205
Onchocerca volvulus		0.0053	0.0275	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0108	0.036
Echinococcus multilocularis	musashi	0.0053	0.0275	0.0891
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0076	0.0246
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0302	0.1009
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.0734	1
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0389	0.2998	0.9713
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0158	0.5
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.0996	0.3321
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0026	0.0061	0.0199
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0302	0.098
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.1253	1	1
Brugia malayi	NC domain containing protein	0.004	0.0171	0.0571
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0171	0.123	0.7136
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0085	0.0274
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0186	0.1077
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0085	0.0274
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Echinococcus granulosus	dnaJ subfamily B	0.04	0.3087	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0085	0.0274
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0109	0.0734	0.5
Mycobacterium ulcerans	alpha-L-fucosidase	0.0389	0.2998	0.2922
Echinococcus granulosus	lamin	0.0053	0.0275	0.0891
Loa Loa (eye worm)	matrixin family protein	0.0058	0.0321	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0061	0.0205
Schistosoma mansoni	hypothetical protein	0.04	0.3087	1
Toxoplasma gondii	hypothetical protein	0.004	0.0171	0.8577
Schistosoma mansoni	hypothetical protein	0.0037	0.015	0.0487
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.0321	0.1562
Brugia malayi	Matrixin family protein	0.0026	0.0061	0.0205
Onchocerca volvulus		0.0029	0.0085	0.014
Echinococcus granulosus	lamin dm0	0.0053	0.0275	0.0891
Loa Loa (eye worm)	alpha-L-fucosidase	0.0389	0.2998	1
Brugia malayi	Pre-SET motif family protein	0.0203	0.1496	0.499
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0389	0.2998	0.9713
Mycobacterium leprae	PROBABLE HYDROLASE	0.0032	0.0108	0.5
Brugia malayi	Pre-SET motif family protein	0.0029	0.0085	0.0282
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.0623	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0054	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0085	0.0282
Trypanosoma brucei	calpain, putative	0.0109	0.0734	0.5
Onchocerca volvulus	UPF0528 protein homolog	0.004	0.0171	0.0661
Loa Loa (eye worm)	acetyltransferase	0.0142	0.0996	0.3321
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0232	0.1726	0.5756
Brugia malayi	hypothetical protein	0.0119	0.0812	0.2708
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.1496	0.499
Schistosoma mansoni	lamin	0.0053	0.0275	0.0891
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.0275	0.0918
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0186	1
Echinococcus multilocularis	lamin	0.0053	0.0275	0.0891
Loa Loa (eye worm)	hypothetical protein	0.004	0.0171	0.0571
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Brugia malayi	Matrixin family protein	0.0064	0.0364	0.1213
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.0275	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0061	0.0205
Schistosoma mansoni	alpha-l-fucosidase	0.0389	0.2998	0.9713
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.0996	0.3226
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0032	0.0108	0.036
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0085	0.0274
Echinococcus granulosus	expressed protein	0.0365	0.2804	0.9083
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.0734	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.0077	0.0257
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0109	0.0734	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.04	0.3087	1
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0109	0.0734	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0302	0.0197
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.0275	0.0918
Trypanosoma brucei	calpain-like protein, putative	0.0109	0.0734	0.5
Echinococcus multilocularis	expressed protein	0.0365	0.2804	0.9083
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0186	0.1077
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0109	0.0734	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.0734	0.5
Brugia malayi	Hemopexin family protein	0.0037	0.015	0.0502
Brugia malayi	Matrixin family protein	0.0026	0.0061	0.0205

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 nM	Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay	ChEMBL.	23810497
IC50 (binding)	> 99999 nM	Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay	ChEMBL.	23810497

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: CHEMBL2409695

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 1772411