TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.334 | Formula: C14H14F2N2O3S
H donors: 0 H acceptors: 1 LogP: 3.42 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1OC(F)F)C(=O)/N=c/1\sccn1C
InChi: 1S/C14H14F2N2O3S/c1-3-20-11-8-9(4-5-10(11)21-13(15)16)12(19)17-14-18(2)6-7-22-14/h4-8,13H,3H2,1-2H3/b17-14-
InChiKey: COAJHNWEDVULFV-VKAVYKQESA-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
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0049	0.0049
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0049	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0049	0.0049
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0019	0.1108	0.1108
Loa Loa (eye worm)	RNA binding protein	0.0076	1	1
Echinococcus granulosus	tar DNA binding protein	0.0076	1	1
Chlamydia trachomatis	DNA ligase	0.0012	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0049	0.0049
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0049	0.0049
Plasmodium falciparum	replication factor C subunit 1, putative	0.0012	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0049	0.0049
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1108	0.1108
Brugia malayi	nuclear hormone receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	TAR-binding protein	0.0076	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1108	0.1108
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0049	0.0049
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0019	0.1108	0.1108
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1108	0.1108
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0012	0	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0049	0.0049
Trypanosoma cruzi	FHA domain containing protein, putative	0.0012	0	0.5
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0049	0.0049
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0012	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Giardia lamblia	Replication factor C, subunit 1	0.0012	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0049	0.0049
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0019	0.1108	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Entamoeba histolytica	hypothetical protein	0.0012	0	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0049	0.0049
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0049	0.0049
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0012	0	0.5
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0012	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0049	0.0049
Brugia malayi	ecdysteroid receptor	0.0012	0.0049	0.0049
Brugia malayi	steroid hormone receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0049	0.0049
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.006	0.7478	0.7478
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0049	0.0049
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0049	0.0049
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0049	0.0049
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4529	0.4529
Onchocerca volvulus		0.0012	0.0049	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0049	0.0049
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1108	0.1108
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0049	0.0049
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0049	0.0049
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1108	0.1108
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0049	0.0049
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Trichomonas vaginalis	replication factor C large subunit, putative	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0049	0.0049
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0012	0	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0049	0.0049
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0049	0.0049
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1108	0.1108
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0049	0.0049
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.4529	0.4529
Schistosoma mansoni	coup transcription factor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0049	0.0049
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1108	0.1108
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1108	0.1108
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0049	0.0049
Echinococcus multilocularis	tar DNA binding protein	0.0076	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.7478	0.7478
Brugia malayi	RNA recognition motif domain containing protein	0.0076	1	1
Echinococcus granulosus	GPCR family 2	0.0019	0.1108	0.1108
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1108	0.1108
Schistosoma mansoni	hypothetical protein	0.0041	0.4529	0.4529
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Plasmodium vivax	replication factor C subunit 1, putative	0.0012	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0049	0.0049
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0049	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.7478	0.7478
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0049	0.0049
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0049	0.0049
Treponema pallidum	DNA ligase (lig)	0.0012	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0049	0.0049
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.7478	0.7478
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0049	0.0049
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0049	0.0049
Brugia malayi	TAR-binding protein	0.0076	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0049	0.0049
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1108	0.1108
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0049	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0049	0.0049

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.113 uM	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators: Initial hit validation from the primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485297, AID485316]	ChEMBL.	No reference
Potency (functional)	79.113 uM	PubChem BioAssay. qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for Rab9. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.113 uM	PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for NPC1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.113 uM	PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for Rab9. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	157.8512 uM	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators: Initial hit validation from the primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485313, AID485315]	ChEMBL.	No reference
Potency (functional)	157.8512 uM	PubChem BioAssay. qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for NPC1. (Class of assay: confirmatory)	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: CHEMBL3198254

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 1875639