TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.53 | Formula: C23H26F3N3O5S
H donors: 2 H acceptors: 4 LogP: 2.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C23H26F3N3O5S/c24-23(25,26)17-1-3-18(4-2-17)28-11-13-29(14-12-28)19-5-7-20(8-6-19)35(32,33)22(21(30)27-31)9-15-34-16-10-22/h1-8,31H,9-16H2,(H,27,30)
InChiKey: UFKFLDDRYBWLPH-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	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 8 (neutrophil collagenase)	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 7 (matrilysin, uterine)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Matrilysin homolog	Get druggable targets OG5_129064	All targets in OG5_129064
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)	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
Loa Loa (eye worm)	hypothetical 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 multilocularis	matrix metallopeptidase 7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Brugia malayi	Matrixin family protein	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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 8 (neutrophil collagenase)	467 aa	467 aa	33.4 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 13 (collagenase 3)	471 aa	448 aa	34.1 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 7 (matrilysin, uterine)	267 aa	234 aa	41.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0259	0.0382
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0066	0.0743	0.0822
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0017	0.0016
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0083
Mycobacterium ulcerans	hydrolase	0.0248	0.3112	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.029	0.3666	0.4133
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0017	0.0026
Echinococcus multilocularis	neuropeptide s receptor	0.0461	0.589	0.5889
Loa Loa (eye worm)	matrix metalloproteinase	0.0204	0.2535	0.374
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0091	0.0089
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0677	0.0747
Brugia malayi	Hemopexin family protein	0.0239	0.2994	0.442
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0017	0.0026
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0017	0.0016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0017	0.0023
Echinococcus granulosus	neuropeptide s receptor	0.0461	0.589	0.5889
Schistosoma mansoni	microtubule-associated protein tau	0.0688	0.8845	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.048	0.0479
Echinococcus granulosus	microtubule associated protein 2	0.0688	0.8845	0.8845
Echinococcus granulosus	dnaJ subfamily B	0.0408	0.5196	0.5196
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Echinococcus granulosus	neuropeptide receptor A26	0.0461	0.589	0.5889
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0017	0.0016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.048	0.0479
Onchocerca volvulus	Matrilysin homolog	0.0538	0.6892	1
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0177	0.2189	0.3231
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0743	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0091	0.0089
Echinococcus multilocularis	microtubule associated protein 2	0.0688	0.8845	0.8845
Schistosoma mansoni	hypothetical protein	0.0239	0.2994	0.3372
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0204	0.2535	0.374
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0066	0.0743	0.0742
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0533	0.0787
Brugia malayi	Matrixin family protein	0.0204	0.2535	0.3742
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0091	0.0134
Onchocerca volvulus	Matrilysin homolog	0.0204	0.2535	0.3662
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0017	0.0016
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0091	0.0089
Brugia malayi	nuclear receptor NHR-88	0.001	0.0017	0.0026
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0017	0.0016
Schistosoma mansoni	cpg binding protein	0.003	0.028	0.0298
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0743	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0017	0.0016
Schistosoma mansoni	cpg binding protein	0.003	0.028	0.0298
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0382	0.0381
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0017	0.0026
Onchocerca volvulus		0.0204	0.2535	0.3662
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0017	0.0026
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0017	0.0023
Brugia malayi	steroid hormone receptor	0.001	0.0017	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0017	0.0026
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0017	0.0016
Brugia malayi	Matrixin family protein	0.0529	0.6774	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.048	0.0479
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.048	0.0479
Loa Loa (eye worm)	hypothetical protein	0.005	0.0533	0.0785
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.048	0.0524
Mycobacterium leprae	PROBABLE HYDROLASE	0.0248	0.3112	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.048	0.0524
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0066	0.0743	0.0742
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0066	0.0743	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0248	0.3112	0.4594
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.048	0.0707
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.1188	0.1326
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.048	0.0524
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0743	0.5
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3112	0.4593
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0248	0.3112	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0533	0.0785
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0777	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0017	0.0026
Schistosoma mansoni	hypothetical protein	0.0034	0.0329	0.0353
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0066	0.0743	0.1095
Schistosoma mansoni	cpg binding protein	0.0029	0.0259	0.0274
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0017	0.0026
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0083
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0017	0.0016
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0674	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0017	0.0023
Loa Loa (eye worm)	hypothetical protein	0.029	0.3666	0.5411
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0017	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0017	0.0026
Loa Loa (eye worm)	matrixin family protein	0.0529	0.6774	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0329	0.0483
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0674	0.0744
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0066	0.0743	0.1097
Brugia malayi	Matrixin family protein	0.0204	0.2535	0.3742
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0091	0.0132
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0017	0.0026
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0329	0.0485
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0017	0.0023
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0674	0.0673
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0017	0.0016
Brugia malayi	Matrixin family protein	0.0204	0.2535	0.3742
Brugia malayi	nuclear hormone receptor	0.001	0.0017	0.0026
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0674	0.0744
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Echinococcus multilocularis	dnaJ subfamily B	0.0408	0.5196	0.5196
Loa Loa (eye worm)	hypothetical protein	0.0177	0.2189	0.323
Echinococcus granulosus	GPCR family 2	0.0016	0.0091	0.0089
Echinococcus granulosus	cpg binding protein	0.003	0.028	0.0279
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0017	0.0026
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0017	0.0016
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0382	0.0381
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0017	0.0026
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0017	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0017	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0017	0.0026
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0017	0.0023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0533	0.0787
Echinococcus multilocularis	cpg binding protein	0.003	0.028	0.0279
Brugia malayi	ecdysteroid receptor	0.001	0.0017	0.0026
Schistosoma mansoni	hypothetical protein	0.0408	0.5196	0.5867
Onchocerca volvulus		0.0239	0.2994	0.433
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0017	0.0026
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0017	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0204	0.2535	0.374
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0017	0.0026
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.048	0.0709
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0259	0.038
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0091	0.0134
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0091	0.0089
Loa Loa (eye worm)	matrixin family protein	0.0451	0.576	0.8503
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0017	0.0016
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0091	0.0089
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0066	0.0743	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0083
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0451	0.576	0.8354
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0017	0.0016
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0017	0.0016
Echinococcus multilocularis	neuropeptide receptor A26	0.0461	0.589	0.5889
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0017	0.0016
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0023
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0017	0.0016
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0674	0.0673
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0091	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0017	0.0023
Onchocerca volvulus		0.0029	0.0259	0.0351
Brugia malayi	Matrixin family protein	0.0204	0.2535	0.3742
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0017	0.0023
Trichomonas vaginalis	conserved hypothetical protein	0.0172	0.2126	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0017	0.0023
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0017	0.0016

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.6 nM	Inhibition of MMP13	ChEMBL.	20529684
IC50 (binding)	= 12.1 nM	Inhibition of MMP2	ChEMBL.	20529684
IC50 (binding)	= 300 nM	Inhibition of MMP3	ChEMBL.	20529684
IC50 (binding)	= 670 nM	Inhibition of MMP8	ChEMBL.	20529684
IC50 (binding)	= 5000 nM	Inhibition of MMP9	ChEMBL.	20529684
IC50 (binding)	> 10000 nM	Inhibition of MMP14	ChEMBL.	20529684
IC50 (binding)	> 10000 nM	Inhibition of MMP1	ChEMBL.	20529684
IC50 (binding)	> 10000 nM	Inhibition of MMP7	ChEMBL.	20529684

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: CHEMBL1084238

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 1112135