TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.354 | Formula: C20H20Cl2N2O5S
H donors: 1 H acceptors: 4 LogP: 3.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1CC1CNC(=O)CN(C1=O)S(=O)(=O)c1ccc(cc1)Cl)Cl
InChi: 1S/C20H20Cl2N2O5S/c1-2-29-18-8-5-16(22)10-13(18)9-14-11-23-19(25)12-24(20(14)26)30(27,28)17-6-3-15(21)4-7-17/h3-8,10,14H,2,9,11-12H2,1H3,(H,23,25)
InChiKey: HFXKQPFMHYFUNF-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	chymase 1, mast cell	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	Trypsin family protein	chymase 1, mast cell	247 aa	295 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0189	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.439	0.439
Echinococcus granulosus	carbonic anhydrase	0.0089	0.439	0.439
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.1374	0.1279
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.1374	0.1279
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.439	0.439
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.1374	0.1279
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.1374	1
Echinococcus granulosus	caspase	0.0027	0.0932	0.0932
Giardia lamblia	Rho GAP, putative	0.0065	0.3036	0.5
Echinococcus granulosus	carbonic anhydrase	0.0089	0.439	0.439
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0027	0.0932	0.0932
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0035	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0089	0.439	0.439
Trypanosoma brucei	carbonic anhydrase-like protein	0.0189	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.439	0.439
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0075	0.361	0.361
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.1374	0.0488
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0189	1	1
Echinococcus multilocularis	caspase	0.0027	0.0932	0.0932
Brugia malayi	RhoGAP domain containing protein	0.0075	0.361	0.361
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0027	0.0932	0.0932
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.439	0.439
Schistosoma mansoni	caspase-7 (C14 family)	0.0027	0.0932	0.0932
Brugia malayi	Cell death protein 3 precursor	0.0027	0.0932	0.0932
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.1374	0.0488
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.439	0.439
Loa Loa (eye worm)	hypothetical protein	0.0075	0.361	0.361
Loa Loa (eye worm)	carbonic anhydrase 3	0.0189	1	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0027	0.0932	0.0932
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0189	1	1
Echinococcus granulosus	carbonic anhydrase II	0.0189	1	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0027	0.0932	0.0932
Leishmania major	carbonic anhydrase-like protein	0.0189	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0027	0.0932	0.0932
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0189	1	1
Echinococcus granulosus	carbonic anhydrase	0.0089	0.439	0.439
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0035	0.1374	0.1374
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0089	0.439	0.439
Schistosoma mansoni	hypothetical protein	0.0089	0.439	0.439
Echinococcus granulosus	caspase 2	0.0027	0.0932	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0089	0.439	0.439
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Plasmodium falciparum	carbonic anhydrase	0.0089	0.439	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.439	0.439
Schistosoma mansoni	carbonic anhydrase	0.0089	0.439	0.439
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Echinococcus granulosus	Rac GTPase activating protein 1	0.0075	0.361	0.361
Onchocerca volvulus	Cell death protein 3 homolog	0.0027	0.0932	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.439	0.439
Echinococcus granulosus	caspase 8	0.0027	0.0932	0.0932
Loa Loa (eye worm)	hepatopoietin HPO2	0.0035	0.1374	0.1374
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0932	0.0932
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.439	0.439
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.1374	0.0488
Schistosoma mansoni	caspase-3 (C14 family)	0.0027	0.0932	0.0932
Echinococcus multilocularis	carbonic anhydrase II	0.0189	1	1
Leishmania major	hypothetical protein, conserved	0.0035	0.1374	0.0488
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.439	0.439
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0189	1	1
Schistosoma mansoni	rac gtpase activating protein	0.0075	0.361	0.361
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Brugia malayi	Augmenter of liver regeneration	0.0035	0.1374	0.1374
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0089	0.439	0.439
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0089	0.439	0.439
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.439	0.439
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.1374	0.0488
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0027	0.0932	0.5
Brugia malayi	RhoGAP domain containing protein	0.0065	0.3036	0.3036
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0189	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Toxoplasma gondii	hypothetical protein	0.0089	0.439	1
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0932	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3036	0.3036
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0932	0.0932
Echinococcus multilocularis	caspase 2	0.0027	0.0932	0.0932
Echinococcus multilocularis	caspase 8	0.0027	0.0932	0.0932

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.083 uM	Inhibition of human recombinant chymase	ChEMBL.	17419055
IC50 (binding)	= 0.083 uM	Inhibition of human recombinant chymase	ChEMBL.	17419055

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

No external resources registered for this compound

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 455555