TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 584.727 | Formula: C30H40N4O6S
H donors: 2 H acceptors: 5 LogP: 2.61 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)N1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(c1C)C
InChi: 1S/C30H40N4O6S/c1-22-4-3-5-27(23(22)2)33-16-18-34(19-17-33)28(35)24-10-14-32(15-11-24)25-6-8-26(9-7-25)41(38,39)30(29(36)31-37)12-20-40-21-13-30/h3-9,24,37H,10-21H2,1-2H3,(H,31,36)
InChiKey: QOWJHUFMPPFELP-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 8 (neutrophil collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	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
Brugia malayi	Matrixin family protein	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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Onchocerca volvulus	Matrilysin homolog	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 13 (collagenase 3)	471 aa	448 aa	34.1 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
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 8 (neutrophil collagenase)	467 aa	467 aa	33.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0372	0.2946	0.7431
Brugia malayi	Carboxylesterase family protein	0.0372	0.2946	0.7431
Brugia malayi	Carboxylesterase family protein	0.0063	0.043	0.092
Schistosoma mansoni	hypothetical protein	0.0239	0.1861	0.6223
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0063	0.043	0.1238
Echinococcus granulosus	neuroligin	0.0063	0.043	0.0358
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0205	0.1587	0.1237
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0699	0.5608	0.5575
Onchocerca volvulus	Matrilysin homolog	0.0168	0.1288	0.3382
Loa Loa (eye worm)	matrix metalloproteinase	0.0168	0.1288	0.3142
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0055	0.0365	0.0293
Onchocerca volvulus		0.0168	0.1288	0.3382
Schistosoma mansoni	lipoxygenase	0.0054	0.0355	0.0977
Onchocerca volvulus		0.0063	0.043	0.099
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.1239	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0699	0.5608	0.5575
Brugia malayi	Carboxylesterase family protein	0.0063	0.043	0.092
Onchocerca volvulus	Matrilysin homolog	0.0461	0.3665	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0055	0.0365	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0074	1
Echinococcus granulosus	acetylcholinesterase	0.0372	0.2946	0.2893
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0079	0.1976
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0399	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0365	0.8148
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0079	0.2163
Brugia malayi	Matrixin family protein	0.0168	0.1288	0.3142
Brugia malayi	Matrixin family protein	0.0168	0.1288	0.3142
Schistosoma mansoni	BC026374 protein (S09 family)	0.0063	0.043	0.1238
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0063	0.043	0.0358
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0399	0.1132
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0399	0.0328
Loa Loa (eye worm)	carboxylesterase	0.0063	0.043	0.092
Echinococcus multilocularis	thymidine phosphorylase	0.1239	1	1
Loa Loa (eye worm)	RecQ helicase	0.002	0.0079	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0255	0.1996	0.4973
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0399	1
Schistosoma mansoni	acetylcholinesterase	0.0063	0.043	0.1238
Echinococcus multilocularis	neuroligin	0.0063	0.043	0.0358
Onchocerca volvulus		0.0239	0.1861	0.4977
Giardia lamblia	Rrm3p helicase	0.0055	0.0365	1
Onchocerca volvulus		0.0063	0.043	0.099
Brugia malayi	Matrixin family protein	0.0494	0.3939	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Echinococcus multilocularis	para nitrobenzyl esterase	0.0063	0.043	0.0358
Mycobacterium ulcerans	hydrolase	0.0205	0.1587	0.1237
Loa Loa (eye worm)	carboxylesterase	0.0063	0.043	0.092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0063	0.043	0.1238
Mycobacterium ulcerans	thymidine phosphorylase	0.1239	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0063	0.043	0.0358
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.0079	0.0005
Onchocerca volvulus		0.0063	0.043	0.099
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0055	0.0365	1
Echinococcus multilocularis	carboxylesterase 5A	0.0372	0.2946	0.2893
Loa Loa (eye worm)	matrixin family protein	0.0374	0.2957	0.746
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0255	0.1996	0.6692
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0079	0.0013
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.035	0.2764	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0055	0.0365	0.0293
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.0079	0.0005
Brugia malayi	hypothetical protein	0.0063	0.043	0.092
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0079	0.1976
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0372	0.2946	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0063	0.043	0.0358
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0055	0.0365	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0399	1
Schistosoma mansoni	gliotactin	0.0063	0.043	0.1238
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0374	0.2957	0.803
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Echinococcus granulosus	carboxylesterase 5A	0.0372	0.2946	0.2893
Loa Loa (eye worm)	matrixin family protein	0.0494	0.3939	1
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0079	0.0005
Schistosoma mansoni	DNA helicase recq5	0.002	0.0079	0.0017
Echinococcus granulosus	BC026374 protein S09 family	0.0063	0.043	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1288	0.3142
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Loa Loa (eye worm)	hypothetical protein	0.0372	0.2946	0.7431
Brugia malayi	Matrixin family protein	0.0168	0.1288	0.3142
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0079	1
Brugia malayi	Carboxylesterase family protein	0.0063	0.043	0.092
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.035	0.2764	0.2463
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.0732	0.229
Echinococcus granulosus	bloom syndrome protein	0.002	0.0079	0.0005
Mycobacterium ulcerans	carboxylesterase, LipT	0.0063	0.043	0.0032
Echinococcus multilocularis	acetylcholinesterase	0.0372	0.2946	0.2893
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0079	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1288	0.3142
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0063	0.043	0.0358
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.035	0.2764	0.2463
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0063	0.043	0.0032
Onchocerca volvulus		0.0063	0.043	0.099
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.0079	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Trichomonas vaginalis	spcc417.12 protein, putative	0.0063	0.043	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0055	0.0365	0.8923
Entamoeba histolytica	hypothetical protein, conserved	0.0055	0.0365	1
Echinococcus multilocularis	acetylcholinesterase	0.0372	0.2946	0.2893
Loa Loa (eye worm)	hypothetical protein	0.002	0.0079	0.0013
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0399	0.0328
Schistosoma mansoni	hypothetical protein	0.0055	0.0365	0.1012
Brugia malayi	Hemopexin family protein	0.0239	0.1861	0.4624
Brugia malayi	Carboxylesterase family protein	0.0372	0.2946	0.7431
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0063	0.043	0.1238
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.0355	0.0283
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0063	0.043	0.0032
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0205	0.1587	0.3915
Echinococcus granulosus	acetylcholinesterase	0.0372	0.2946	0.2893
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0063	0.043	0.1238
Brugia malayi	Matrixin family protein	0.0168	0.1288	0.3142
Onchocerca volvulus		0.0063	0.043	0.099
Loa Loa (eye worm)	hypothetical protein	0.0063	0.043	0.092
Loa Loa (eye worm)	acetylcholinesterase 1	0.0372	0.2946	0.7431
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0055	0.0365	1
Brugia malayi	Carboxylesterase family protein	0.0063	0.043	0.092
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0063	0.043	1
Loa Loa (eye worm)	hypothetical protein	0.0205	0.1587	0.3915
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0079	0.0013
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.0079	0.0005
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0063	0.043	0.0032
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0055	0.0365	1
Schistosoma mansoni	DNA helicase recq1	0.002	0.0079	0.0017
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0055	0.0365	0.8923
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.0355	0.0283
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0079	1
Loa Loa (eye worm)	hypothetical protein	0.0372	0.2946	0.7431
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0055	0.0365	1
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0079	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of MMP13	ChEMBL.	20529685
IC50 (binding)	= 160 nM	Inhibition of MMP3	ChEMBL.	20529685
IC50 (binding)	= 6000 nM	Inhibition of MMP2	ChEMBL.	20529685
IC50 (binding)	> 10000 nM	Inhibition of MMP1	ChEMBL.	20529685
IC50 (binding)	> 10000 nM	Inhibition of MMP8	ChEMBL.	20529685
IC50 (binding)	> 10000 nM	Inhibition of MMP9	ChEMBL.	20529685
IC50 (binding)	> 10000 nM	Inhibition of MMP14	ChEMBL.	20529685

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: CHEMBL1082317

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 1111504