TDR Targets

Basic information

Technical information

TDR Targets ID: 1329401
Name: ZINC00118067
MW: 313.275 | Formula: C14H14F3N3O2
H donors: 1 H acceptors: 2 LogP: 2.26 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1c(NC(=O)C)n(nc1C(F)(F)F)C
InChi: 1S/C14H14F3N3O2/c1-8(21)18-13-11(9-4-6-10(22-3)7-5-9)12(14(15,16)17)19-20(13)2/h4-7H,1-3H3,(H,18,21)
InChiKey: RSTUJXDWEXYPED-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

SR-01000642207-1
MLS001111284
N-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetamide
SMR000458044
HTS 00341

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA recognition motif domain containing 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
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
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
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
Echinococcus granulosus	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
Loa Loa (eye worm)	TAR-binding protein	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
Brugia malayi	RNA 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0227	0.0425
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0778	0.893	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0227	0.0218
Toxoplasma gondii	LsmAD domain-containing protein	0.0239	0.2235	1
Echinococcus granulosus	GPCR family 2	0.0219	0.1989	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0059	0.0009	0.0044
Brugia malayi	hypothetical protein	0.0239	0.2235	0.2229
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0131	0.0897	0.451
Plasmodium falciparum	ataxin-2 like protein, putative	0.0239	0.2235	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0379	0.5
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0131	0.0897	0.279
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0897	0.451
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0219	0.1989	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0107	0.0605	0.3039
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0059	0.0009	0.0044
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0778	0.893	0.5
Brugia malayi	N-terminal motif family protein	0.0381	0.3997	0.3992
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0227	0.0218
Trypanosoma brucei	PAB1-binding protein , putative	0.0239	0.2235	0.9867
Onchocerca volvulus		0.0778	0.893	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0131	0.0897	0.1507
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0778	0.893	0.8929
Echinococcus multilocularis	geminin	0.0205	0.1815	0.9125
Loa Loa (eye worm)	transcription factor SMAD2	0.0865	1	1
Brugia malayi	isocitrate dehydrogenase	0.0131	0.0897	0.0889
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0219	0.1989	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0059	0.0009	0.0044
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0778	0.893	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0778	0.893	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.024	0.2253	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0691	0.7847	0.7845
Loa Loa (eye worm)	hypothetical protein	0.0381	0.3997	0.3992
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0059	0.0009	0.0044
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0778	0.893	0.8929
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0691	0.7847	0.7845
Schistosoma mansoni	hypothetical protein	0.0219	0.1989	0.3863
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0227	0.114
Schistosoma mansoni	hypothetical protein	0.0219	0.1989	0.3863
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0227	0.0425
Echinococcus granulosus	Smad4	0.0059	0.0009	0.0044
Plasmodium vivax	ataxin-2 like protein, putative	0.0239	0.2235	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0089	0.0379	0.1907
Schistosoma mansoni	hypothetical protein	0.0205	0.1815	0.3524
Echinococcus multilocularis	isocitrate dehydrogenase	0.0131	0.0897	0.451
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0219	0.1989	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0219	0.1989	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0227	0.0218
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0897	0.451
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0538	0.5954	1
Schistosoma mansoni	hypothetical protein	0.0219	0.1989	0.3863
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0089	0.0379	0.1907
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.024	0.2253	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0778	0.893	1
Brugia malayi	TAR-binding protein	0.0076	0.0227	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0691	0.7847	0.7845
Echinococcus multilocularis	Smad4	0.0059	0.0009	0.0044
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0379	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0131	0.0897	0.279
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0219	0.1989	0.1982
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0691	0.7847	0.7845
Schistosoma mansoni	hypothetical protein	0.0472	0.5135	1
Brugia malayi	Isocitrate dehydrogenase	0.0131	0.0897	0.0889
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0778	0.893	1
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1989	0.1982
Echinococcus granulosus	smad	0.0059	0.0009	0.0044
Trypanosoma cruzi	PAB1-binding protein , putative	0.0239	0.2235	0.9867
Loa Loa (eye worm)	MH2 domain-containing protein	0.0865	1	1
Brugia malayi	hypothetical protein	0.0154	0.1187	0.118
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0089	0.0379	1
Brugia malayi	Latrophilin receptor protein 2	0.0219	0.1989	0.1982
Loa Loa (eye worm)	hypothetical protein	0.0472	0.5135	0.5131
Leishmania major	hypothetical protein, conserved	0.024	0.2253	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0472	0.5135	0.5131
Leishmania major	hypothetical protein, conserved	0.0239	0.2235	0.9867
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0379	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0131	0.0897	0.1733
Schistosoma mansoni	hypothetical protein	0.0219	0.1989	0.3863
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0778	0.893	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0379	0.0371
Toxoplasma gondii	isocitrate dehydrogenase	0.0131	0.0897	0.279
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0778	0.893	1
Echinococcus granulosus	geminin	0.0205	0.1815	0.9125
Echinococcus multilocularis	GPCR, family 2	0.0219	0.1989	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0227	0.0425
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0131	0.0897	0.279
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0131	0.0897	0.451
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0131	0.0897	0.0889
Trypanosoma cruzi	PAB1-binding protein , putative	0.0239	0.2235	0.9867
Brugia malayi	Probable ClpP-like protease	0.0089	0.0379	0.0371
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0227	0.114
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0227	0.0425
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0778	0.893	1
Trypanosoma cruzi	hypothetical protein, conserved	0.024	0.2253	1
Brugia malayi	RNA binding protein	0.0076	0.0227	0.0218
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0778	0.893	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0227	0.0218
Echinococcus multilocularis	smad	0.0059	0.0009	0.0044
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0379	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0239	0.2235	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0897	0.451
Schistosoma mansoni	peptidase Clp (S14 family)	0.0089	0.0379	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2235	0.2229
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0219	0.1989	0.1982
Schistosoma mansoni	hypothetical protein	0.0107	0.0605	0.1162
Schistosoma mansoni	hypothetical protein	0.0205	0.1815	0.3524
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0107	0.0605	0.3039
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0227	0.0425

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 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)	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)	18.526 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)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	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
Homo sapiens	ChEMBL23
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: CHEMBL1455234

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 1329401