TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.909 | Formula: C21H19ClFN3O5S
H donors: 1 H acceptors: 3 LogP: 3.12 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: F[C@H]1CCN(C(=O)C1)c1ccc2c(c1)OC[C@@H]1N2C(=O)O[C@H]1CNC(=O)c1ccc(s1)Cl
InChi: 1S/C21H19ClFN3O5S/c22-18-4-3-17(32-18)20(28)24-9-16-14-10-30-15-8-12(25-6-5-11(23)7-19(25)27)1-2-13(15)26(14)21(29)31-16/h1-4,8,11,14,16H,5-7,9-10H2,(H,24,28)/t11-,14-,16-/m0/s1
InChiKey: IWGCYNRVBGLVJI-PJODQICGSA-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
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0123	0.0728	0.0728
Schistosoma mansoni	hypothetical protein	0.0048	0.0183	0.0183
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0584	0.2014
Schistosoma mansoni	hypothetical protein	0.0168	0.105	0.105
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.1003	0.3462
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0183	0.0183
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0097	0.38
Echinococcus multilocularis	microtubule associated protein 2	0.1406	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0183	0.0632
Schistosoma mansoni	lipoxygenase	0.0086	0.046	0.046
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.1003	0.1003
Schistosoma mansoni	alpha glucosidase	0.0036	0.0097	0.0097
Brugia malayi	RNA, U transporter 1	0.0087	0.0464	0.1601
Schistosoma mansoni	hypothetical protein	0.0168	0.105	0.105
Entamoeba histolytica	hypothetical protein	0.0036	0.0095	0.3751
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0183	0.0183
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0184	0.0184
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0184	0.0184
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0183	0.0183
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0041	0.0136	0.0136
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0184	0.0636
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0097	0.0752
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Plasmodium falciparum	importin beta, putative	0.003	0.0058	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0041	0.0136	0.0136
Schistosoma mansoni	nuclear hormone receptor	0.0041	0.0136	0.0136
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0424	0.2898	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0907	0.3128
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0041	0.0136	0.0136
Brugia malayi	Steroid receptor seven-up type 2	0.0041	0.0136	0.0468
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0041	0.0136	0.0136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0184	0.0184
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0136	0.0468
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0041	0.0136	0.0136
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0097	0.38
Echinococcus multilocularis	ecdysone induced protein 78C	0.0041	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Entamoeba histolytica	hypothetical protein	0.0025	0.0016	0.0649
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.0584	0.2014
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0136	0.0468
Loa Loa (eye worm)	hypothetical protein	0.003	0.0058	0.0201
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.0929	0.3205
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0041	0.0136	0.0468
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0041	0.0136	0.0136
Onchocerca volvulus		0.0424	0.2898	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1003	0.1003
Echinococcus multilocularis	muscleblind protein	0.0148	0.0907	0.0907
Schistosoma mansoni	hypothetical protein	0.0103	0.0584	0.0584
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0097	0.0752
Echinococcus granulosus	GPCR family 2	0.0048	0.0183	0.0183
Echinococcus granulosus	muscleblind protein	0.0148	0.0907	0.0907
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0097	0.0097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0041	0.0136	0.0468
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0016	0.0128
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0136	0.0136
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0184	0.0184
Onchocerca volvulus		0.0424	0.2898	1
Brugia malayi	Muscleblind-like protein	0.0148	0.0907	0.3128
Onchocerca volvulus		0.0093	0.0512	0.1363
Loa Loa (eye worm)	steroid hormone receptor	0.0041	0.0136	0.0468
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase)	0.02	0.1285	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0097	0.0752
Schistosoma mansoni	thyroid hormone receptor	0.0041	0.0136	0.0136
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0041	0.0136	0.0136
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0041	0.0136	0.0136
Echinococcus multilocularis	snurportin 1	0.0325	0.2188	0.2188
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0097	0.38
Schistosoma mansoni	thyroid hormone receptor	0.0041	0.0136	0.0136
Schistosoma mansoni	hypothetical protein	0.0325	0.2188	0.2188
Schistosoma mansoni	microtubule-associated protein tau	0.1406	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0183	0.0183
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0424	0.2898	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0095	0.3751
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0058	0.6018
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0041	0.0136	0.0136
Schistosoma mansoni	coup transcription factor	0.0041	0.0136	0.0136
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0016	0.0649
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0136	0.0468
Trypanosoma cruzi	tyrosine phosphatase, putative	0.0058	0.0254	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.0097	0.0752
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0097	0.0752
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.1003	0.3462
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.0097	0.0752
Echinococcus granulosus	geminin	0.0168	0.105	0.105
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0041	0.0136	0.0136
Echinococcus granulosus	snurportin 1	0.0325	0.2188	0.2188
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0929	0.3205
Entamoeba histolytica	hypothetical protein, conserved	0.0058	0.0254	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0041	0.0136	0.0468
Echinococcus granulosus	FTZ F1 alpha	0.0041	0.0136	0.0136
Entamoeba histolytica	hypothetical protein	0.0036	0.0095	0.3751
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Echinococcus multilocularis	geminin	0.0168	0.105	0.105
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0041	0.0136	0.0468
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0184	0.0184
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0095	0.0095
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.0929	0.3205
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0136	0.0468
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0097	0.0752
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0097	0.0333
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0041	0.0136	0.0136
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0841	0.0841
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0095	0.0095
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0041	0.0136	0.0468
Loa Loa (eye worm)	transcription factor SMAD2	0.0243	0.1596	0.5508
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0136	0.0136
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0041	0.0136	0.0136
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0097	0.0333
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0136	0.0136
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0136	0.0468
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0016	0.0128
Entamoeba histolytica	hypothetical protein	0.0036	0.0095	0.3751
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0123	0.0728	0.0728
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0041	0.0136	0.0136
Loa Loa (eye worm)	MH2 domain-containing protein	0.0243	0.1596	0.5508
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0058	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0041	0.0136	0.0468
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0041	0.0136	0.0468
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0183	0.0183
Echinococcus granulosus	importin subunit beta 1	0.003	0.0058	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0041	0.0136	0.0468
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0041	0.0136	0.0468
Brugia malayi	MH2 domain containing protein	0.0243	0.1596	0.5508
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Brugia malayi	ecdysteroid receptor	0.0041	0.0136	0.0468
Leishmania major	phosphoinositide phosphatase	0.02	0.1285	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1003	0.1003
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0136	0.0136
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0041	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0907	0.3128
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0058	0.6018
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0016	0.0128
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0097	0.38
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0183	0.0632
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0184	0.0636
Brugia malayi	Importin beta-1 subunit	0.003	0.0058	0.0201
Brugia malayi	nuclear hormone receptor	0.0041	0.0136	0.0468
Trypanosoma brucei	glucosidase, putative	0.0036	0.0097	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.0136	0.0468
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0016	0.0128
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0041	0.0136	0.0468
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0041	0.0136	0.0468
Schistosoma mansoni	hypothetical protein	0.0048	0.0183	0.0183
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0041	0.0136	0.0136
Echinococcus granulosus	ecdysone induced protein 78C	0.0041	0.0136	0.0136
Schistosoma mansoni	importin beta-1	0.003	0.0058	0.0058
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0097	0.0752
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0841	0.0841
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0041	0.0136	0.0468
Brugia malayi	nuclear receptor NHR-88	0.0041	0.0136	0.0468
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.0929	0.3205
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0097	1
Leishmania major	hypothetical protein, unknown function	0.0058	0.0254	0.1978
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0136	0.0468
Trichomonas vaginalis	conserved hypothetical protein	0.02	0.1285	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0041	0.0136	0.0136
Plasmodium vivax	importin-beta 2, putative	0.003	0.0058	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0183	0.0183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0184	0.0184
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0097	0.0752
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0183	0.0632
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0183	0.0632
Entamoeba histolytica	phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative	0.0058	0.0254	1
Brugia malayi	hypothetical protein	0.0036	0.0095	0.0329
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.0907	0.0907
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0136	0.0468
Schistosoma mansoni	retinoic acid receptor RXR	0.0041	0.0136	0.0136
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0041	0.0136	0.0468
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0058	0.6018
Schistosoma mansoni	hypothetical protein	0.0048	0.0183	0.0183
Schistosoma mansoni	hypothetical protein	0.0036	0.0095	0.0095
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpB	0.02	0.1285	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0041	0.0136	0.0136
Brugia malayi	photoreceptor-specific nuclear receptor	0.0041	0.0136	0.0468
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0325	0.2188	0.7551
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0041	0.0136	0.0468
Echinococcus multilocularis	FTZ F1 alpha	0.0041	0.0136	0.0136
Brugia malayi	steroid hormone receptor	0.0041	0.0136	0.0468
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0097	0.0752
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0097	0.0097
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0041	0.0136	0.0136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0184	0.0184
Schistosoma mansoni	lipoxygenase	0.0123	0.0728	0.0728

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 46.64 nM	Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic substrate	ChEMBL.	25179681

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: CHEMBL3330451

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 928799