TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.499 | Formula: C18H21FN2O4S2
H donors: 0 H acceptors: 3 LogP: 1.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)CN(C(=O)Cc1ccc(s1)S(=O)(=O)N1CCOCC1)C
InChi: 1S/C18H21FN2O4S2/c1-20(13-14-3-2-4-15(19)11-14)17(22)12-16-5-6-18(26-16)27(23,24)21-7-9-25-10-8-21/h2-6,11H,7-10,12-13H2,1H3
InChiKey: UBDJKRNVJKERES-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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0965	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.1664	0.341
Echinococcus granulosus	dna polymerase eta	0.0063	0.3016	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0063	0.3016	1
Plasmodium falciparum	thioredoxin reductase	0.0047	0.1664	0.5
Loa Loa (eye worm)	glutathione reductase	0.0047	0.1664	0.341
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0965	0.043
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0965	0.043
Loa Loa (eye worm)	hypothetical protein	0.0063	0.3016	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.6542	0.852
Brugia malayi	glutathione reductase	0.0047	0.1664	0.341
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0965	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0965	0.043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.1664	0.3694
Toxoplasma gondii	thioredoxin reductase	0.0047	0.1664	1
Leishmania major	DNA polymerase eta, putative	0.0063	0.3016	1
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.1664	0.341
Plasmodium falciparum	glutathione reductase	0.0047	0.1664	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.1664	0.341
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.7512	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.0965	0.043
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.1664	0.1069
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0965	0.3199
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.6542	0.852
Plasmodium vivax	glutathione reductase, putative	0.0047	0.1664	0.5
Trypanosoma brucei	unspecified product	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.1664	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.7512	1
Trypanosoma brucei	trypanothione reductase	0.0047	0.1664	0.5518
Mycobacterium tuberculosis	Probable reductase	0.0107	0.6542	0.852
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.7512	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0063	0.3016	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0038	0.0965	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.7512	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.6542	0.852
Leishmania major	DNA polymerase kappa, putative	0.0038	0.0965	0.043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0965	0.3199
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.6542	0.852
Giardia lamblia	DINP protein human, muc B family	0.0038	0.0965	0.5
Echinococcus multilocularis	dna polymerase eta	0.0063	0.3016	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0038	0.0965	0.5
Brugia malayi	Thioredoxin reductase	0.0047	0.1664	0.341
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Schistosoma mansoni	DNA polymerase eta	0.0063	0.3016	0.227
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0965	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0965	0.3199
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.6542	0.852
Leishmania major	trypanothione reductase	0.0047	0.1664	0.3694
Brugia malayi	ImpB/MucB/SamB family protein	0.0063	0.3016	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0038	0.0965	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0965	0.043

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1711337

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 1521236