TDR Targets

Basic information

Technical information

TDR Targets ID: 1449277
Name: [[amino-(4-chlorophenyl)methylidene]amino] 3- [2-oxo-3-(trifluoromethyl)pyridin-1-yl]propan oate
MW: 387.741 | Formula: C16H13ClF3N3O3
H donors: 1 H acceptors: 2 LogP: 2.99 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCn1cccc(c1=O)C(F)(F)F)ONC(=N)c1ccc(cc1)Cl
InChi: 1S/C16H13ClF3N3O3/c17-11-5-3-10(4-6-11)14(21)22-26-13(24)7-9-23-8-1-2-12(15(23)25)16(18,19)20/h1-6,8H,7,9H2,(H2,21,22)
InChiKey: MFAVYDSBCURQJM-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

[[amino-(4-chlorophenyl)methylene]amino] 3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanoate
3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanoic acid [[amino-(4-chlorophenyl)methylene]amino] ester
3-[2-keto-3-(trifluoromethyl)-1-pyridyl]propionic acid [[amino-(4-chlorophenyl)methylene]amino] ester
MLS000834998
O1-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoyl}-4-chlorobenzene-1-carbohydroximamide
SMR000461614

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references

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
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0944	0.1316
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0944	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.0944	1
Onchocerca volvulus	Dual oxidase homolog	0.0079	0.2955	0.3742
Brugia malayi	Peroxidasin	0.0079	0.2955	0.4678
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0944	0.0943
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0944	0.0943
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Onchocerca volvulus		0.0079	0.2955	0.3742
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0001	0.0002
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0944	0.1316
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0944	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0944	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0079	0.2955	0.4678
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0854	0.1353
Brugia malayi	MH2 domain containing protein	0.0119	0.4836	0.7656
Brugia malayi	beta-lactamase family protein	0.0036	0.0944	0.1495
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1591	0.2518
Onchocerca volvulus		0.0079	0.2955	0.3742
Onchocerca volvulus	Chorion peroxidase homolog	0.0079	0.2955	0.3742
Echinococcus multilocularis	geminin	0.0169	0.7173	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0001	0.0002
Onchocerca volvulus	Peroxidasin homolog	0.0079	0.2955	0.3742
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0944	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0.0944	0.5
Schistosoma mansoni	hypothetical protein	0.0169	0.7173	1
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0944	0.0943
Schistosoma mansoni	peroxidasin	0.0079	0.2955	0.4119
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0944	0.5
Schistosoma mansoni	hypothetical protein	0.0169	0.7173	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Onchocerca volvulus	Peroxidase homolog	0.0079	0.2955	0.3742
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0944	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Echinococcus granulosus	peroxidasin	0.0079	0.2955	0.4119
Onchocerca volvulus	Peroxidasin homolog	0.0079	0.2955	0.3742
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0854	0.1353
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.6317	1
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0944	0.0943
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0944	0.5
Echinococcus multilocularis	peroxidasin	0.0079	0.2955	0.4119
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Loa Loa (eye worm)	hypothetical protein	0.005	0.1591	0.2518
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.2955	0.4678
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0944	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Brugia malayi	beta-lactamase	0.0036	0.0944	0.1495
Brugia malayi	hypothetical protein	0.015	0.6317	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Brugia malayi	Blistered cuticle protein 3	0.0079	0.2955	0.4678
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0944	0.1316
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.2955	0.4678
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0944	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0944	0.5
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0001	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0944	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0944	0.0943
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0001	0.0002
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1591	0.2518
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0944	0.1495
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0944	0.1316
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0944	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Leishmania major	hypothetical protein, conserved	0.0036	0.0944	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0854	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0001	0.0002
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Brugia malayi	beta-lactamase family protein	0.0036	0.0944	0.1495
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0944	0.1495
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0944	0.1495
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0944	0.0943
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.2955	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2955	0.4678
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0001	0.0002
Onchocerca volvulus		0.0079	0.2955	0.3742
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0944	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0944	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.2955	0.4678
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0944	0.1495
Schistosoma mansoni	peroxidasin	0.0079	0.2955	0.4119
Echinococcus granulosus	geminin	0.0169	0.7173	1
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.2955	0.4678
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0944	0.0943
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0944	0.5
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0944	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1591	0.2518
Brugia malayi	hypothetical protein	0.0079	0.2955	0.4678
Onchocerca volvulus	Peroxidase homolog	0.0079	0.2955	0.3742
Onchocerca volvulus		0.015	0.6317	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.4836	0.7656
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.4836	0.7656
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.2955	0.4678
Trichomonas vaginalis	esterase, putative	0.0036	0.0944	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0026 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)	1 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	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)	22.3872 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (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
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: CHEMBL1584406

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 1449277