TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.927 | Formula: C24H18ClFN2O4S
H donors: 1 H acceptors: 3 LogP: 4.81 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)NC1CCN(C1=O)c1ccc(cc1F)c1ccoc1
InChi: 1S/C24H18ClFN2O4S/c25-19-4-1-16-12-20(5-2-15(16)11-19)33(30,31)27-22-7-9-28(24(22)29)23-6-3-17(13-21(23)26)18-8-10-32-14-18/h1-6,8,10-14,22,27H,7,9H2
InChiKey: OEIJIKCMFFYDAT-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	coagulation factor X	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2432	0.0929
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0039	1	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.2432	0.2432
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0035	0.8741	0.8741
Schistosoma mansoni	hypothetical protein	0.0036	0.9084	0.9084
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.9084	0.9084
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0039	1	1
Loa Loa (eye worm)	TK protein kinase	0.0031	0.745	0.6944
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0039	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.9084	1
Echinococcus multilocularis	laminin	0.0016	0.2432	0.2432
Entamoeba histolytica	protein kinase, putative	0.0031	0.745	0.7801
Schistosoma mansoni	tyrosine kinase	0.0039	1	1
Echinococcus granulosus	Tolloid protein 1	0.0016	0.2432	0.2432
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	1	1
Trichomonas vaginalis	GTPase_rho, putative	0.0014	0.1657	0.5
Brugia malayi	hypothetical protein	0.0036	0.9084	0.9084
Loa Loa (eye worm)	TK protein kinase	0.0035	0.8741	0.8491
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.2432	0.0929
Entamoeba histolytica	hypothetical protein	0.0036	0.9084	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.9084	0.9084
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0039	1	1
Schistosoma mansoni	tyrosine kinase	0.0039	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0039	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2432	0.0929
Echinococcus granulosus	laminin	0.0016	0.2432	0.2432
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0034	0.8379	0.8379
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0031	0.745	0.745
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0039	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0039	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0034	0.8379	0.8379
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2432	0.0929
Schistosoma mansoni	egf-like domain protein	0.0016	0.2432	0.2432
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.9084	0.9084
Echinococcus granulosus	ras C3 botulinum toxin substrate 2	0.0014	0.1657	0.1657
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0039	1	1
Echinococcus granulosus	tyrosine protein kinase HCK	0.0031	0.745	0.745
Echinococcus multilocularis	fibrillin 1	0.0016	0.2432	0.2432
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.2432	0.0929
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.2432	0.5
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.2432	0.2432
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0039	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.9084	1
Onchocerca volvulus	Arrow homolog	0.0016	0.2432	1
Echinococcus multilocularis	ras C3 botulinum toxin substrate 2	0.0014	0.1657	0.1657
Echinococcus granulosus	tyrosine protein kinase Blk	0.0035	0.8741	0.8741
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.2432	0.0929
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.2432	0.2432
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0035	0.8741	0.8741
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	1	1
Echinococcus multilocularis	Ras C3 botulinum toxin substrate 1	0.0014	0.1657	0.1657
Trichomonas vaginalis	rho4, putative	0.0014	0.1657	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2432	0.0929
Brugia malayi	Ras-related protein Rac1	0.0014	0.1657	0.1657
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0039	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.9084	1
Brugia malayi	small GTPase	0.0014	0.1657	0.1657
Brugia malayi	protein-tyrosine kinase	0.0035	0.8741	0.8741
Trichomonas vaginalis	rho5 protein, putative	0.0014	0.1657	0.5
Trichomonas vaginalis	rho4, putative	0.0014	0.1657	0.5
Echinococcus granulosus	tyrosine kinase	0.0035	0.8741	0.8741
Trypanosoma cruzi	rho-like GTP binding protein, putative	0.0014	0.1657	0.5
Brugia malayi	Fibulin-1 precursor	0.0016	0.2432	0.2432
Schistosoma mansoni	gtpase_rho	0.0014	0.1657	0.1657
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.2432	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.8741	0.8741
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	1	1
Trypanosoma cruzi	rho-like GTP binding protein, putative	0.0014	0.1657	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0035	0.8741	0.8741
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2432	0.0929
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0039	1	1
Giardia lamblia	Rac/Rho-like protein	0.0014	0.1657	0.5
Schistosoma mansoni	rac gtpase	0.0014	0.1657	0.1657
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.2432	0.2432
Loa Loa (eye worm)	SRC-1	0.0039	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	> 100 uM	Anticoagulant activity in human plasma assessed as drug level causing 1.5 times prolongation of prothrombin time	ChEMBL.	18054228
Ki (binding)	= 74.6 nM	Inhibition of human F10a by fluorescence assay	ChEMBL.	18054228
Ki (binding)	= 74.6 nM	Inhibition of human F10a by fluorescence assay	ChEMBL.	18054228

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: CHEMBL253732

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 505197