TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.465 | Formula: C24H28BrN3O5S
H donors: 2 H acceptors: 4 LogP: 3.28 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N(c1c(cc(cc1C(=O)NO)Br)C1CCN(CC1)C)C
InChi: 1S/C24H28BrN3O5S/c1-4-5-14-33-19-6-8-20(9-7-19)34(31,32)28(3)23-21(17-10-12-27(2)13-11-17)15-18(25)16-22(23)24(29)26-30/h6-9,15-17,30H,10-14H2,1-3H3,(H,26,29)
InChiKey: JNFDCDGQVIEXPD-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 1 (interstitial collagenase)	Starlite/ChEMBL	References
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	ADAM metallopeptidase domain 17	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	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
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	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
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656

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 %
Brugia malayi	Disintegrin family protein	ADAM metallopeptidase domain 17	824 aa	724 aa	27.4 %
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	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0345	0.0449	1
Loa Loa (eye worm)	matrixin family protein	0.0163	0.0073	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0195	0.0138	0.1954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Echinococcus granulosus	serine protein kinase ATM	0.0195	0.0138	0.0114
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.0289	0.0266
Trichomonas vaginalis	conserved hypothetical protein	0.0151	0.0046	0.1025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0345	0.0449	0.1352
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0163	0.0073	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Giardia lamblia	GTOR	0.0345	0.0449	0.5
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0195	0.0138	0.0114
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0195	0.0138	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0345	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0195	0.0138	0.0114
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Onchocerca volvulus	Matrilysin homolog	0.0163	0.0073	0.5
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Echinococcus granulosus	adam 17 protease	0.0245	0.0242	0.0218
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0345	0.0449	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0345	0.0449	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0184	0.4087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1734	0.3325	1
Trichomonas vaginalis	conserved hypothetical protein	0.0217	0.0184	0.4087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0345	0.0449	0.0427
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0195	0.0138	0.2269
Loa Loa (eye worm)	phosphatidylinositol 3	0.0345	0.0449	0.6382
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0195	0.0138	0.2269
Echinococcus multilocularis	adam 17 protease	0.0223	0.0196	0.0172
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0345	0.0449	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0195	0.0138	0.0414
Leishmania major	hypothetical protein, conserved	0.18	0.3462	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0345	0.0449	1
Echinococcus multilocularis	serine protein kinase ATM	0.0195	0.0138	0.0114
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4958	1	1
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.0196	0.3713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0046	0.0654
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0345	0.0449	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0345	0.0449	0.0427
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0151	0.0046	0.0022
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0195	0.0138	0.2269
Loa Loa (eye worm)	hypothetical protein	0.0468	0.0704	1
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0184	0.2608
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0217	0.0184	0.1478
Loa Loa (eye worm)	phosphatidylinositol 3	0.0345	0.0449	0.6382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0345	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Brugia malayi	Matrixin family protein	0.0178	0.0103	0.1415
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0195	0.0138	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Loa Loa (eye worm)	matrixin family protein	0.0178	0.0103	0.1465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0345	0.0449	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0151	0.0046	0.0022
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0345	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0345	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0345	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0345	0.0449	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0217	0.0184	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.0289	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0195	0.0138	0.3062
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0345	0.0449	0.1352

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25 nM	Inhibition of Tumor necrosis factor alpha converting enzyme	ChEMBL.	11934588
IC50 (binding)	= 25 nM	Inhibition of Tumor necrosis factor alpha converting enzyme	ChEMBL.	11934588
IC50 (binding)	= 166 nM	Inhibition of Matrix metalloproteinase-9 activity	ChEMBL.	11934588
IC50 (binding)	= 166 nM	Inhibition of Matrix metalloproteinase-9 activity	ChEMBL.	11934588
IC50 (binding)	= 252 nM	Inhibition of Matrix metalloproteinase-13 at 10 uM	ChEMBL.	11934588
IC50 (binding)	= 252 nM	Inhibition of Matrix metalloproteinase-13 at 10 uM	ChEMBL.	11934588
IC50 (binding)	= 1658 nM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	11934588
IC50 (binding)	= 1658 nM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	11934588
Inhibition (functional)	= 94 %	Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM	ChEMBL.	11934588
Inhibition (functional)	= 94 %	Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM	ChEMBL.	11934588

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: CHEMBL18667

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 21059