TDR Targets

Basic information

Technical information

TDR Targets ID: 1629182
Name: 3-[(3,4-difluorophenyl)methylideneamino]-1-(4 -methoxyphenyl)thiourea
MW: 321.345 | Formula: C15H13F2N3OS
H donors: 2 H acceptors: 0 LogP: 3.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=S)N/N=C/c1ccc(c(c1)F)F
InChi: 1S/C15H13F2N3OS/c1-21-12-5-3-11(4-6-12)19-15(22)20-18-9-10-2-7-13(16)14(17)8-10/h2-9H,1H3,(H2,19,20,22)/b18-9+
InChiKey: HMOCRVWDLZAAHF-GIJQJNRQSA-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

3-[(3,4-difluorophenyl)methyleneamino]-1-(4-methoxyphenyl)thiourea
3-[(3,4-difluorobenzylidene)amino]-1-(4-methoxyphenyl)thiourea
T0509-1749
MLS001004242
SMR000347808

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0998	0.5402	0.5402
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.056	0.2407	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0316	0.0737	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7663	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0316	0.0737	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.2407	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.4745	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0998	0.5402	0.5402
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0984	0.0984
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0316	0.0737	0.0737
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0998	0.5402	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0316	0.0737	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7663	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.4745	0.4745
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0316	0.0737	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.167	1	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1084	0.5992	0.5992
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.09	0.4735	0.4735
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1242	0.7073	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.4745	0.4745
Trichomonas vaginalis	conserved hypothetical protein	0.0244	0.0247	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0448	0.1641	0.1641
Trichomonas vaginalis	PIKK family atypical protein kinase	0.112	0.6239	0.6239
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0316	0.0737	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0988	0.5335	0.5335
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.056	0.2407	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.09	0.4735	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0988	0.5335	0.5335
Trypanosoma cruzi	target of rapamycin kinase 3	0.133	0.7672	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.2407	0.2407
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0316	0.0737	0.0737
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.056	0.2407	0.2215
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.056	0.2407	0.2215
Loa Loa (eye worm)	phosphatidylinositol 3	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.0247	0.0247
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.079	0.3979	0.35
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.056	0.2407	0.2407
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.056	0.2407	0.2215
Loa Loa (eye worm)	phosphatidylinositol 3	0.056	0.2407	0.2407
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.167	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0316	0.0737	0.0503
Trichomonas vaginalis	conserved hypothetical protein	0.0352	0.0984	0.0984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.2407	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Echinococcus multilocularis	serine protein kinase ATM	0.0316	0.0737	0.0503
Loa Loa (eye worm)	hypothetical protein	0.0316	0.0737	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7663	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7663	0.7663
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.056	0.2407	0.1803
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0694	0.3321	0.279
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0316	0.0737	0.0503
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0316	0.0737	0.0503
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.167	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.167	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0352	0.0984	0.039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.2407	0.2407
Loa Loa (eye worm)	hypothetical protein	0.034	0.0904	0.0904
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.4745	0.4745
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.133	0.7672	0.7487
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.056	0.2407	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.7073	0.7073
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.2407	0.2407
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0316	0.0737	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.09	0.4735	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7663	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0316	0.0737	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.167	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.133	0.7672	0.6934
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.167	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1426	0.833	0.833
Giardia lamblia	GTOR	0.167	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.2 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459]	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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: CHEMBL1997491

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 1629182