TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.586 | Formula: C24H32N2O6S
H donors: 2 H acceptors: 4 LogP: 3.02 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@](S(=O)(=O)c1ccc(cc1)OC)(Cc1ccc(cc1)OCCN1CCCCC1)C
InChi: 1S/C24H32N2O6S/c1-24(23(27)25-28,33(29,30)22-12-10-20(31-2)11-13-22)18-19-6-8-21(9-7-19)32-17-16-26-14-4-3-5-15-26/h6-13,28H,3-5,14-18H2,1-2H3,(H,25,27)/t24-/m1/s1
InChiKey: FLIOXLIZONFFSH-XMMPIXPASA-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
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	serotonin transporter b	0.108	1	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0183	0.0218	0.5
Onchocerca volvulus		0.0183	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.0058
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0183	0.0218	0.0058
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.108	1	1
Echinococcus multilocularis	serotonin transporter	0.108	1	1
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Loa Loa (eye worm)	norepinephrine transporter	0.108	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.1139	0.0942
Schistosoma mansoni	sodium/chloride dependent transporter	0.108	1	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.108	1	0.5
Onchocerca volvulus		0.108	1	1
Loa Loa (eye worm)	matrixin family protein	0.0178	0.0161	0.0161
Plasmodium vivax	hypothetical protein, conserved	0.0183	0.0218	0.5
Loa Loa (eye worm)	hypothetical protein	0.108	1	1
Toxoplasma gondii	hypothetical protein	0.0183	0.0218	0.5
Plasmodium vivax	amine transporter, putative	0.0183	0.0218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Brugia malayi	hypothetical protein	0.0183	0.0218	0.0058
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.0218
Plasmodium falciparum	amino acid transporter, putative	0.0183	0.0218	0.5
Echinococcus granulosus	serotonin transporter	0.108	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.1139	0.0942
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.108	1	1
Plasmodium falciparum	transporter, putative	0.0183	0.0218	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.5
Toxoplasma gondii	hypothetical protein	0.0183	0.0218	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.0058
Loa Loa (eye worm)	solute carrier family 6 member 4	0.108	1	1
Onchocerca volvulus		0.0183	0.0218	0.0218
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0218	0.0218
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0183	0.0218	0.0218
Onchocerca volvulus		0.0183	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.108	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	In vitro inhibition of matrix metalloproteinase-13	ChEMBL.	12773041
IC50 (binding)	= 5 nM	In vitro inhibition of matrix metalloproteinase-9	ChEMBL.	12773041
IC50 (binding)	= 86 nM	In vitro inhibition of matrix metalloproteinase-13	ChEMBL.	12773041
IC50 (binding)	= 112 nM	In vitro inhibition of matrix metalloproteinase-9	ChEMBL.	12773041
IC50 (binding)	= 154 nM	In vitro inhibition of matrix metalloproteinase-1	ChEMBL.	12773041
IC50 (binding)	= 2530 nM	In vitro inhibition of matrix metalloproteinase-1	ChEMBL.	12773041
Inhibition (functional)	= 15 %	Compound was tested in vivo for inhibition using dialysis implant , values expressed relative to activity of CGS-27023 at dose 25 mg/kg(po)(60 +/-4)	ChEMBL.	12773041
Inhibition (functional)	= 69 %	Compound was tested in vivo for inhibition using dialysis implant , values expressed relative to activity of CGS-27023 at dose 25 mg/kg(po)(68 +/-3)	ChEMBL.	12773041
log(10^6/IC50) (binding)	= 3.62	Inhibition of MMP1 (unknown origin)	ChEMBL.	17590339
log(10^6/IC50) (binding)	= 5.05	Inhibition of MMP9 (unknown origin)	ChEMBL.	17590339
log(10^6/IC50) (binding)	= 6	Inhibition of MMP13 (unknown origin)	ChEMBL.	17590339

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: CHEMBL2114153

Bibliographic References

2 literature references were 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 938632