TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.418 | Formula: C23H20F3N3O4
H donors: 1 H acceptors: 3 LogP: 4.84 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CO/C=C(\c1ccccc1COc1nc(Nc2ccccc2)nc(c1)C(F)(F)F)/C(=O)OC
InChi: 1S/C23H20F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,27,28,29)/b18-14+
InChiKey: JDDMDJXHOIUFRC-NBVRZTHBSA-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

No curated genes were found associated with this compound

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	0.0097	0.0877	0.1126
Schistosoma mansoni	thyroid hormone receptor	0.0143	0.1547	0.1547
Echinococcus multilocularis	neuroligin	0.0097	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1732	0.2223
Trypanosoma cruzi	histone deacetylase 1, putative	0.0128	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.308	0.3954
Echinococcus granulosus	neuroligin	0.0097	0.0877	0.0877
Brugia malayi	Carboxylesterase family protein	0.0097	0.0877	0.1126
Brugia malayi	Histone deacetylase 1	0.0128	0.1323	0.1699
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0041	0.0072	0.5
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1067	0.1371
Brugia malayi	Matrixin family protein	0.0266	0.333	0.4275
Schistosoma mansoni	acetylcholinesterase	0.0097	0.0877	0.0877
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0128	0.1323	1
Mycobacterium ulcerans	hydrolase	0.0134	0.1415	0.1697
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.011	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0097	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1415	0.1817
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0227	0.0291
Brugia malayi	Carboxylesterase family protein	0.0573	0.7788	1
Entamoeba histolytica	histone deacetylase, putative	0.0128	0.1323	0.5
Giardia lamblia	Histone deacetylase	0.0128	0.1323	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0041	0.0072	0.0072
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0587	0.7987	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0041	0.0072	0.0542
Echinococcus granulosus	acetylcholinesterase	0.0573	0.7788	0.7788
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Echinococcus granulosus	muscleblind protein	0.0156	0.1732	0.1732
Loa Loa (eye worm)	matrixin family protein	0.0266	0.333	0.4275
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0097	0.0877	0.0877
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0128	0.1323	1
Schistosoma mansoni	hypothetical protein	0.0167	0.189	0.189
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0072	0.0542
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0161	0.1804	0.1804
Plasmodium falciparum	protoporphyrinogen oxidase	0.0041	0.0072	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0573	0.7788	1
Loa Loa (eye worm)	carboxylesterase	0.0097	0.0877	0.1126
Brugia malayi	Carboxylesterase family protein	0.0097	0.0877	0.1126
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0041	0.0072	0.0072
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Echinococcus granulosus	histone deacetylase 1	0.0128	0.1323	0.1323
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0041	0.0072	0.0542
Mycobacterium leprae	PROBABLE HYDROLASE	0.0134	0.1415	1
Brugia malayi	Muscleblind-like protein	0.0156	0.1732	0.2223
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Echinococcus multilocularis		0.0041	0.0072	0.0072
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.04	0.5273	0.5273
Brugia malayi	Carboxylesterase family protein	0.0097	0.0877	0.1126
Schistosoma mansoni	hypothetical protein	0.0132	0.1393	0.1393
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0041	0.0072	0.0072
Brugia malayi	histone deacetylase 1 (HD1)	0.0128	0.1323	0.1699
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0227	0.0227
Leishmania major	UDP-galactopyranose mutase	0.0041	0.0072	0.0542
Trypanosoma cruzi	histone deacetylase 1, putative	0.0128	0.1323	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0.0072	0.0542
Schistosoma mansoni	hypothetical protein	0.0167	0.189	0.189
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Onchocerca volvulus		0.0097	0.0877	0.2914
Loa Loa (eye worm)	acetylcholinesterase 1	0.0573	0.7788	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0128	0.1323	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0249	0.308	0.308
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0244	0.3011	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0134	0.1415	0.1817
Brugia malayi	Matrixin family protein	0.011	0.1067	0.1371
Onchocerca volvulus		0.0156	0.1734	0.576
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0097	0.0877	0.0877
Brugia malayi	Carboxylesterase family protein	0.0573	0.7788	1
Brugia malayi	hypothetical protein	0.0249	0.308	0.3954
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Echinococcus multilocularis	acetylcholinesterase	0.0573	0.7788	0.7788
Onchocerca volvulus		0.0051	0.0208	0.069
Leishmania major	histone deacetylase, putative	0.0128	0.1323	1
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0072	0.0542
Echinococcus multilocularis	para nitrobenzyl esterase	0.0097	0.0877	0.0877
Echinococcus multilocularis	muscleblind protein	0.0156	0.1732	0.1732
Onchocerca volvulus		0.0052	0.0227	0.0752
Loa Loa (eye worm)	hypothetical protein	0.011	0.1067	0.1371
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0877	0.0877
Schistosoma mansoni	hypothetical protein	0.0156	0.1734	0.1734
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.0877	0.1101
Schistosoma mansoni	amine oxidase	0.0041	0.0072	0.0072
Echinococcus multilocularis	muscleblind protein 1	0.0156	0.1732	0.1732
Loa Loa (eye worm)	matrix metalloproteinase	0.011	0.1067	0.1371
Echinococcus multilocularis	carboxylesterase 5A	0.0573	0.7788	0.7788
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0041	0.0072	0.0072
Onchocerca volvulus		0.0097	0.0877	0.2914
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0041	0.0072	0.0542
Loa Loa (eye worm)	carboxylesterase	0.0573	0.7788	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0134	0.1415	0.1836
Brugia malayi	histone deacetylase 3 (HD3)	0.0128	0.1323	0.1699
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0143	0.1547	0.1547
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.0877	0.1101
Onchocerca volvulus		0.0097	0.0877	0.2914
Onchocerca volvulus		0.0041	0.0072	0.0238
Brugia malayi	Carboxylesterase family protein	0.0097	0.0877	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Toxoplasma gondii	histone deacetylase HDAC2	0.0128	0.1323	1
Echinococcus granulosus	geminin	0.0167	0.189	0.189
Echinococcus multilocularis	histone deacetylase 1	0.0128	0.1323	0.1323
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0041	0.0072	0.0542
Brugia malayi	Matrixin family protein	0.011	0.1067	0.1371
Onchocerca volvulus	Matrilysin homolog	0.0244	0.3011	1
Schistosoma mansoni	amine oxidase	0.0041	0.0072	0.0072
Loa Loa (eye worm)	carboxylesterase	0.0097	0.0877	0.1126
Plasmodium vivax	histone deacetylase 1, putative	0.0128	0.1323	1
Echinococcus multilocularis	histone deacetylase 3	0.0128	0.1323	0.1323
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0041	0.0072	0.0542
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0545	0.7387	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0097	0.0877	0.1018
Toxoplasma gondii	histone deacetylase HDAC3	0.0128	0.1323	1
Schistosoma mansoni	histone deacetylase	0.0128	0.1323	0.1323
Onchocerca volvulus		0.0097	0.0877	0.2914
Loa Loa (eye worm)	hypothetical protein	0.011	0.1067	0.1371
Loa Loa (eye worm)	histone deacetylase 1	0.0128	0.1323	0.1699
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0877	0.0877
Echinococcus multilocularis	geminin	0.0167	0.189	0.189
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0041	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1323	0.1699
Schistosoma mansoni	thyroid hormone receptor	0.0143	0.1547	0.1547
Echinococcus multilocularis	acetylcholinesterase	0.0573	0.7788	0.7788
Echinococcus granulosus	carboxylesterase 5A	0.0573	0.7788	0.7788
Trichomonas vaginalis	histone deacetylase, putative	0.0128	0.1323	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0041	0.0072	0.0092
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0132	0.1393	0.1393
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0.0072	0.0542
Toxoplasma gondii	histone lysine-specific demethylase	0.0041	0.0072	0.0542
Brugia malayi	Hemopexin family protein	0.0156	0.1734	0.2227
Echinococcus granulosus	BC026374 protein S09 family	0.0097	0.0877	0.0877
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0573	0.7788	0.7788
Echinococcus granulosus	survival motor neuron protein 1	0.0249	0.308	0.308
Loa Loa (eye worm)	matrixin family protein	0.0244	0.3011	0.3866
Schistosoma mansoni	histone deacetylase	0.0128	0.1323	0.1323
Schistosoma mansoni	microtubule-associated protein tau	0.0725	1	1
Brugia malayi	hypothetical protein	0.0097	0.0877	0.1126
Brugia malayi	Matrixin family protein	0.011	0.1067	0.1371
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0208	0.0267
Trypanosoma brucei	histone deacetylase 1	0.0128	0.1323	1
Echinococcus granulosus	tumor protein p63	0.0355	0.4627	0.4627
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0072	0.0092
Schistosoma mansoni	BC026374 protein (S09 family)	0.0097	0.0877	0.0877
Echinococcus multilocularis	tumor protein p63	0.0355	0.4627	0.4627
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0097	0.0877	0.0877
Schistosoma mansoni	hypothetical protein	0.0051	0.0208	0.0208
Onchocerca volvulus	Matrilysin homolog	0.011	0.1067	0.3546
Brugia malayi	SWIRM domain containing protein	0.0041	0.0072	0.0092
Onchocerca volvulus		0.011	0.1067	0.3546
Onchocerca volvulus		0.0097	0.0877	0.2914
Echinococcus multilocularis	microtubule associated protein 2	0.0725	1	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0041	0.0072	0.0072
Schistosoma mansoni	gliotactin	0.0097	0.0877	0.0877
Echinococcus granulosus	para nitrobenzyl esterase	0.0097	0.0877	0.0877
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0587	0.7987	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0097	0.0877	0.1101
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0132	0.1393	0.1393
Brugia malayi	Matrixin family protein	0.011	0.1067	0.1371
Leishmania major	histone deacetylase, putative	0.0128	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1732	0.2223
Echinococcus granulosus	acetylcholinesterase	0.0573	0.7788	0.7788
Loa Loa (eye worm)	hypothetical protein	0.0573	0.7788	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Brugia malayi	hypothetical protein	0.0041	0.0072	0.0092
Loa Loa (eye worm)	histone deacetylase 3	0.0128	0.1323	0.1699
Plasmodium falciparum	histone deacetylase 1	0.0128	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Echinococcus granulosus	histone deacetylase 3	0.0128	0.1323	0.1323
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0877	0.1126
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.04	0.5273	0.5273

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.3 uM	Cytotoxicity against human HL60 cells assessed as growth inhibition	ChEMBL.	23664877

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23664877

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: CHEMBL2392687

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 1777660