TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.971 | Formula: C23H24ClN3O6S
H donors: 1 H acceptors: 4 LogP: 3.12 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)C1CCN(C(=O)C1)c1ccc(cc1)N1C[C@@H](OC1=O)CNC(=O)c1ccc(s1)Cl
InChi: 1S/C23H24ClN3O6S/c1-2-32-22(30)14-9-10-26(20(28)11-14)15-3-5-16(6-4-15)27-13-17(33-23(27)31)12-25-21(29)18-7-8-19(24)34-18/h3-8,14,17H,2,9-13H2,1H3,(H,25,29)/t14?,17-/m0/s1
InChiKey: FBSPBKVAYDDUBU-JRZJBTRGSA-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	coagulation factor X	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	potassium channel subfamily K	0.2689	0.0594	0.0593
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Leishmania major	potassium channel subunit-like protein	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0134	0.0021	0.0342
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Plasmodium vivax	potassium channel, putative	0.2689	0.0594	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.2689	0.0594	0.0593
Schistosoma mansoni	calcium-activated potassium channel	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Loa Loa (eye worm)	TWK-28 protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Onchocerca volvulus		0.2689	0.0594	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Echinococcus multilocularis	potassium channel subfamily K 8	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	4.4667	1	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2689	0.0594	1
Echinococcus granulosus	Two pore potassium channel protein sup 9	4.4667	1	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0282	0.0054	0.0916
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.2689	0.0594	1
Trypanosoma brucei	calcium-activated potassium channel, putative	0.2689	0.0594	1
Echinococcus granulosus	potassium channel subfamily K 8	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Mycobacterium ulcerans	hypothetical protein	0.0149	0.0024	0.0399
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.2689	0.0594	1
Onchocerca volvulus		0.2689	0.0594	0.5
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0043	0.0001	0.0005
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.2689	0.0594	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0001	0.0013
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	4.4667	1	1
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	4.1979	0.9398	0.9397
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.2689	0.0594	0.0593
Leishmania major	mitochondrial DNA polymerase beta	0.0282	0.0054	0.0904
Onchocerca volvulus		0.2689	0.0594	0.5
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.2689	0.0594	1
Schistosoma mansoni	hypothetical protein	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.2689	0.0594	0.0593
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2689	0.0594	1
Toxoplasma gondii	hypothetical protein	0.0046	0.0001	0.0009
Leishmania major	hypothetical protein, conserved	0.2689	0.0594	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0215	0.0039	0.0261
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.2689	0.0594	0.0593
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Echinococcus granulosus	calcium activated potassium channel variant	0.2689	0.0594	0.0593
Loa Loa (eye worm)	uncoordinated protein 58	0.2689	0.0594	0.0593
Onchocerca volvulus		0.2689	0.0594	0.5
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.2689	0.0594	0.0593
Echinococcus multilocularis	Two pore potassium channel protein sup 9	4.4667	1	1
Giardia lamblia	Hypothetical protein	0.2689	0.0594	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Plasmodium vivax	potassium channel, putative	0.2689	0.0594	0.5
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.2689	0.0594	1
Echinococcus granulosus	small conductance calcium activated potassium	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Onchocerca volvulus		0.2689	0.0594	0.5
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Onchocerca volvulus		0.2689	0.0594	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.2689	0.0594	0.0593
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2689	0.0594	1
Leishmania major	ion transport protein-like protein	0.2689	0.0594	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.2689	0.0594	0.0593
Trypanosoma cruzi	ion transport protein, putative	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0043	0.0001	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.2689	0.0594	0.0593
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0002	0.0033
Onchocerca volvulus		0.2689	0.0594	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.2689	0.0594	0.0593
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Echinococcus granulosus	potassium channel subfamily K	0.2689	0.0594	0.0593
Echinococcus multilocularis	potassium channel subfamily K 8	0.2689	0.0594	0.0593
Trypanosoma cruzi	ion transport protein, putative	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	4.4667	1	1
Echinococcus granulosus	twik family of potassium channels	0.2689	0.0594	0.0593
Schistosoma mansoni	calcium-activated potassium channel	0.2689	0.0594	0.0593
Leishmania major	hypothetical protein, conserved	0.2689	0.0594	1
Schistosoma mansoni	twik family of potassium channels-related	0.2689	0.0594	0.0593
Schistosoma mansoni	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma cruzi	hypothetical protein, conserved	0.2689	0.0594	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0134	0.0021	0.0355
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.2689	0.0594	1
Onchocerca volvulus		0.2689	0.0594	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0282	0.0054	0.0916
Echinococcus multilocularis	twik family of potassium channels	0.2689	0.0594	0.0593
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.2689	0.0594	1
Echinococcus granulosus	twik family of potassium channels	0.2689	0.0594	0.0593
Loa Loa (eye worm)	TWK-7 protein	0.2689	0.0594	0.0593
Toxoplasma gondii	ion channel protein	0.2689	0.0594	1
Mycobacterium ulcerans	transmembrane cation transporter	0.2689	0.0594	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2689	0.0594	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.2689	0.0594	0.0593
Brugia malayi	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0282	0.0054	0.0916
Brugia malayi	hypothetical protein	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.2689	0.0594	0.0593
Mycobacterium ulcerans	ion transport protein	0.2689	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Echinococcus granulosus	potassium channel subfamily K 8	0.2689	0.0594	0.0593
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0134	0.0021	0.0355
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0001	0.0013
Schistosoma mansoni	calcium-activated potassium channel	0.2689	0.0594	0.0593
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593
Leishmania major	calcium/potassium channel (CAKC), putative	0.2689	0.0594	1
Toxoplasma gondii	ion channel protein	0.2689	0.0594	1
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.2689	0.0594	0.0593
Echinococcus multilocularis	twik family of potassium channels	0.2689	0.0594	0.0593
Plasmodium falciparum	potassium channel	0.2689	0.0594	0.5
Plasmodium falciparum	potassium channel	0.2689	0.0594	0.5
Echinococcus multilocularis	calcium activated potassium channel variant	0.2689	0.0594	0.0593
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.2689	0.0594	0.0593
Loa Loa (eye worm)	hypothetical protein	0.2689	0.0594	0.0593

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.0219 uM	Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry	ChEMBL.	No reference
Ki (binding)	> 100 uM	Inhibition of trypsin (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry	ChEMBL.	No reference
Ki (binding)	> 100 uM	Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry	ChEMBL.	No reference

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: CHEMBL3134464

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1851045