TDR Targets

Basic information

Technical information

TDR Targets ID: 1450838
Name: N-(3,4-difluorophenyl)benzamide
MW: 233.213 | Formula: C13H9F2NO
H donors: 1 H acceptors: 1 LogP: 2.96 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1)Nc1ccc(c(c1)F)F
InChi: 1S/C13H9F2NO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChiKey: JVJSEEQCLKBMRR-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

ZINC02648685
T5242029

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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	smad1 5 8 and	0.0041	0.0319	0.0351
Echinococcus granulosus	tar DNA binding protein	0.0191	0.2893	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.1655	0.5721
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0041	0.0319	0.1104
Brugia malayi	RNA binding protein	0.0191	0.2893	0.2891
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0156	0.2295	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0156	0.2295	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.2532	0.8753
Schistosoma mansoni	smad1 5 8 and	0.0041	0.0319	0.0351
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2893	0.3183
Brugia malayi	isocitrate dehydrogenase	0.0065	0.0732	0.0729
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0488	0.1688
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0732	0.253
Brugia malayi	CHE-14 protein	0.0051	0.0488	0.0486
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.2532	0.8753
Brugia malayi	MH2 domain containing protein	0.0041	0.0319	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2893	0.3183
Brugia malayi	MH1 domain containing protein	0.0041	0.0319	0.0316
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0732	1
Echinococcus granulosus	Smad4	0.0041	0.0319	0.1104
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0156	0.2295	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0065	0.0732	0.0729
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0732	0.1398
Loa Loa (eye worm)	transcription factor SMAD2	0.0604	1	1
Echinococcus granulosus	smad	0.0041	0.0319	0.1104
Schistosoma mansoni	peptidase Clp (S14 family)	0.0156	0.2295	0.2526
Brugia malayi	hypothetical protein	0.005	0.0478	0.0475
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0186	0.2806	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0102	0.1371	1
Brugia malayi	Probable ClpP-like protease	0.0156	0.2295	0.2293
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0488	0.0486
Brugia malayi	glutaminase DH11.1	0.0551	0.9088	0.9087
Loa Loa (eye worm)	hypothetical protein	0.0051	0.049	0.0487
Schistosoma mansoni	hypothetical protein	0.0049	0.0457	0.0503
Trichomonas vaginalis	glutaminase, putative	0.0551	0.9088	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0212	0.0233
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.049	0.0487
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0065	0.0732	0.253
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0212	0.0209
Loa Loa (eye worm)	MH1 domain-containing protein	0.0041	0.0319	0.0316
Schistosoma mansoni	glutaminase	0.0551	0.9088	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0604	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0065	0.0732	0.253
Brugia malayi	hypothetical protein	0.0033	0.0171	0.0168
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0156	0.2295	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1655	0.1653
Schistosoma mansoni	hypothetical protein	0.0049	0.0457	0.0503
Loa Loa (eye worm)	RNA binding protein	0.0191	0.2893	0.2891
Brugia malayi	Smad1	0.0041	0.0319	0.0316
Brugia malayi	TAR-binding protein	0.0191	0.2893	0.2891
Brugia malayi	RNA recognition motif domain containing protein	0.0191	0.2893	0.2891
Schistosoma mansoni	hypothetical protein	0.0049	0.0457	0.0503
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0041	0.0319	0.0351
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0488	0.1688
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0156	0.2295	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.1655	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0732	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.049	0.0487
Schistosoma mansoni	smad1 5 8 and	0.0041	0.0319	0.0351
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0041	0.0319	0.1104
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2893	0.3183
Loa Loa (eye worm)	hypothetical protein	0.0186	0.2806	0.2804
Schistosoma mansoni	patched 1	0.0051	0.0488	0.0537
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0102	0.1371	0.4744
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0102	0.1371	0.4739
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.1655	0.1653
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0209
Echinococcus multilocularis	smad	0.0041	0.0319	0.1104
Brugia malayi	MH1 domain containing protein	0.0041	0.0319	0.0316
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0065	0.0732	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.049	0.0487
Echinococcus granulosus	expressed conserved protein	0.0112	0.1531	0.5293
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.1687	0.1856
Mycobacterium ulcerans	glutaminase	0.0551	0.9088	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0478	0.0475
Echinococcus multilocularis	Smad4	0.0041	0.0319	0.1104
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0041	0.0319	0.1104
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0156	0.2295	0.7935
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0732	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0488	0.0486
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0156	0.2295	0.5
Schistosoma mansoni	smad	0.0041	0.0319	0.0351
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2893	0.3183
Brugia malayi	MH2 domain containing protein	0.0041	0.0319	0.0316
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0102	0.1371	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0156	0.2295	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0732	0.253
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0488	0.1688
Toxoplasma gondii	hypothetical protein	0.0054	0.0536	0.0321
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0156	0.2295	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0065	0.0732	0.1398
Loa Loa (eye worm)	Smad1	0.0041	0.0319	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0686	0.0683
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2295	0.2293
Echinococcus multilocularis	protein patched	0.0051	0.0488	0.1688
Brugia malayi	N-terminal motif family protein	0.0186	0.2806	0.2804
Loa Loa (eye worm)	MH2 domain-containing protein	0.0041	0.0319	0.0316
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0054	0.0536	0.0321
Echinococcus multilocularis	isocitrate dehydrogenase	0.0065	0.0732	0.253
Echinococcus multilocularis	tar DNA binding protein	0.0191	0.2893	1
Loa Loa (eye worm)	glutaminase	0.0551	0.9088	0.9087
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0612	0.2117
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0536	0.0321
Loa Loa (eye worm)	glutaminase 2	0.0551	0.9088	0.9087
Loa Loa (eye worm)	TAR-binding protein	0.0191	0.2893	0.2891
Echinococcus granulosus	peptidase Clp S14 family	0.0102	0.1371	0.4739
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0732	0.1398
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0065	0.0732	0.1398
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.1655	0.5721
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0191	0.2893	0.2891
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0156	0.2295	0.7935
Schistosoma mansoni	Smad4	0.0041	0.0319	0.0351
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0156	0.2295	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0457	0.0503
Brugia malayi	Isocitrate dehydrogenase	0.0065	0.0732	0.0729
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2893	0.3183
Echinococcus granulosus	mothers against decapentaplegic 5	0.0041	0.0319	0.1104
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0065	0.0732	0.0805
Echinococcus multilocularis	expressed conserved protein	0.0112	0.1531	0.5293
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0732	0.253
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0065	0.0732	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3323 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)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.5481 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.2753 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)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.9341 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)	79.4328 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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

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: CHEMBL1590352

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 1450838