TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.894 | Formula: C23H15ClN2O4S
H donors: 3 H acceptors: 4 LogP: 5.65 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1NC(=O)c1sc2c(c1Cl)cccc2)Nc1cccc(c1)C(=O)O
InChi: 1S/C23H15ClN2O4S/c24-19-16-9-2-4-11-18(16)31-20(19)22(28)26-17-10-3-1-8-15(17)21(27)25-14-7-5-6-13(12-14)23(29)30/h1-12H,(H,25,27)(H,26,28)(H,29,30)
InChiKey: WLOWKLBIAKJWLU-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

No curated genes were found associated with this compound

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 granulosus	multidrug resistance protein 1	0.0021	0.0003	0.0004
Onchocerca volvulus		0.0031	0.0214	0.0447
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Brugia malayi	multidrug resistance protein 3	0.0021	0.0003	0.0003
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0003	0.0004
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0003	0.0007
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0003	0.0004
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0113	0.1952	1
Loa Loa (eye worm)	ryanodine receptor	0.0297	0.5835	0.7728
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0113	0.1952	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0021	0.0003	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.0021	0.0003	0.5
Onchocerca volvulus		0.0247	0.4783	1
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0038	0.0364	0.0364
Loa Loa (eye worm)	multidrug resistance protein 3	0.0021	0.0003	0.0004
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0003	0.0004
Schistosoma mansoni	multidrug resistance protein	0.0021	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0214	0.0283
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0003	0.0004
Entamoeba histolytica	P-glycoprotein-5	0.0021	0.0003	1
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0003	0.0004
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0189	0.0217
Entamoeba histolytica	P-glycoprotein 5, putative	0.0021	0.0003	1
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0003	0.0004
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0003	0.0007
Brugia malayi	gamma-secretase subunit aph-1	0.0244	0.4708	0.4708
Trichomonas vaginalis	abcb9, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	taga, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.4149	0.5495
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0003	0.0007
Schistosoma mansoni	hypothetical protein	0.0054	0.0696	0.0696
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0214	1
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	ryanodine receptor 44f	0.0434	0.8735	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0003	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0214	0.0214
Brugia malayi	Pre-SET motif family protein	0.0217	0.4149	0.4149
Schistosoma mansoni	ryanodine receptor 1 skeletal muscle	0.0036	0.0322	0.0322
Schistosoma mansoni	ryanodine receptor related	0.0494	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0003	0.0004
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0244	0.4708	0.539
Onchocerca volvulus		0.0021	0.0003	0.0007
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0003	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0214	0.0214
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Schistosoma mansoni	multidrug resistance protein	0.0021	0.0003	0.0003
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0244	0.4708	0.4708
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0003	0.0007
Brugia malayi	Pre-SET motif family protein	0.0031	0.0214	0.0214
Echinococcus granulosus	ryanodine receptor 44f	0.0378	0.7551	0.8644
Brugia malayi	cation channel family protein	0.0134	0.2397	0.2397
Plasmodium vivax	SET domain protein, putative	0.0031	0.0214	1
Entamoeba histolytica	P-glycoprotein-2	0.0021	0.0003	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0214	0.0214
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.006	0.082	0.1086
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0021	0.0003	0.0004
Trichomonas vaginalis	abcb9, putative	0.0021	0.0003	0.0007
Entamoeba histolytica	P-glycoprotein-2, putative	0.0021	0.0003	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0003	0.0007
Schistosoma mansoni	smdr2	0.0021	0.0003	0.0003
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0244	0.4708	0.6235
Entamoeba histolytica	P-glycoprotein-1	0.0021	0.0003	1
Schistosoma mansoni	hypothetical protein	0.0078	0.1194	0.1194
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0214	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0364	0.0483
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	ryanodine receptor 44f	0.0378	0.7551	0.8644
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0378	0.7551	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0003	0.0007
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Echinococcus granulosus	ryanodine receptor 44f	0.0434	0.8735	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0214	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0767	0.1016
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0096	0.1587	0.1587
Echinococcus granulosus	gamma secretase subunit aph 1	0.0244	0.4708	0.539
Brugia malayi	ABC transporter family protein	0.0021	0.0003	0.0003
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Entamoeba histolytica	P-glycoprotein-2	0.0021	0.0003	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0003	0.0004
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0003	0.0004
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0021	0.0003	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0003	0.0004
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0003	0.0007
Entamoeba histolytica	P-glyco protein 6, putative	0.0021	0.0003	1
Trichomonas vaginalis	abcb9, putative	0.0021	0.0003	0.0007
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0003	0.0004
Schistosoma mansoni	multidrug resistance protein	0.0021	0.0003	0.0003
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0003	0.0007
Loa Loa (eye worm)	ryanodine receptor	0.0254	0.4921	0.6517
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0003	0.0004
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0214	0.0245
Leishmania major	hypothetical protein, conserved	0.0077	0.1184	1
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.4783	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki' (binding)	> 150 uM	In vitro inhibition of human coagulation factor X.	ChEMBL.	11459635
Ki' (binding)	> 150 uM	In vitro inhibition of human coagulation factor X.	ChEMBL.	11459635

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 77303