TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.437 | Formula: C22H24N2O4
H donors: 1 H acceptors: 2 LogP: 3.94 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)OCCNC(=O)c1ccccc1OCc1c(C)noc1C
InChi: 1S/C22H24N2O4/c1-15-8-10-18(11-9-15)26-13-12-23-22(25)19-6-4-5-7-21(19)27-14-20-16(2)24-28-17(20)3/h4-11H,12-14H2,1-3H3,(H,23,25)
InChiKey: BHRPHLWUKLBNPD-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding 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
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
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing 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 multilocularis	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
Brugia malayi	TAR-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 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
Brugia malayi	RNA recognition motif domain containing 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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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	0.0036	0.0943	0.3339
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0027	0.0043
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0943	0.1497
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0943	0.6417
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0943	0.3339
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0943	0.0943
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0943	1
Plasmodium vivax	glutathione reductase, putative	0.0047	0.147	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0027	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0027	0.0186
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.147	0.5202
Toxoplasma gondii	thioredoxin reductase	0.0047	0.147	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0027	0.5
Brugia malayi	TAR-binding protein	0.0076	0.2825	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.4297	0.4297
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2825	1
Brugia malayi	Thioredoxin reductase	0.0047	0.147	0.5202
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0027	0.0186
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0943	0.0943
Loa Loa (eye worm)	hypothetical protein	0.005	0.159	0.5626
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2825	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0943	0.3339
Leishmania major	trypanothione reductase	0.0047	0.147	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0943	0.3339
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0027	0.0097
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0027	0.0186
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0943	0.0943
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.4297	0.4297
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.4859	0.4859
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0943	0.3339
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0943	0.3339
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0943	0.6417
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0027	0.0186
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2825	0.4483
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.147	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2825	0.4483
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2825	0.4483
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.4859	0.4859
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0943	0.0943
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2825	0.4483
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.4297	0.4297
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0943	0.0943
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0853	0.302
Brugia malayi	beta-lactamase	0.0036	0.0943	0.3339
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0943	0.3339
Onchocerca volvulus		0.0036	0.0943	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0943	0.0943
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2825	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0943	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.159	0.5626
Brugia malayi	beta-lactamase family protein	0.0036	0.0943	0.3339
Mycobacterium tuberculosis	Probable reductase	0.0108	0.4297	0.4297
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2825	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0027	0.0186
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0108	0.4297	0.8565
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.159	0.5626
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2825	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0853	0.302
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0943	0.0943
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.147	0.147
Schistosoma mansoni	hypothetical protein	0.0034	0.0853	0.1354
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0.0027	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0943	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0943	0.3339
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2825	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0027	0.0186
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0027	0.0097
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0943	1
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0943	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0027	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0027	0.0186
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.147	0.5202
Plasmodium falciparum	glutathione reductase	0.0047	0.147	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0027	0.0186
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2825	0.4483
Leishmania major	hypothetical protein, conserved	0.0036	0.0943	0.6417
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0027	0.0097
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.4859	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0016	0.0027	0.0027
Brugia malayi	beta-lactamase family protein	0.0036	0.0943	0.3339
Brugia malayi	RNA binding protein	0.0076	0.2825	1
Onchocerca volvulus		0.0036	0.0943	0.5
Loa Loa (eye worm)	glutathione reductase	0.0047	0.147	0.5202
Mycobacterium ulcerans	lipase LipD	0.0036	0.0943	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0027	0.0186
Trypanosoma brucei	trypanothione reductase	0.0047	0.147	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0027	0.5
Onchocerca volvulus		0.0036	0.0943	0.5
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0943	0.0943
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0027	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Plasmodium falciparum	thioredoxin reductase	0.0047	0.147	1
Treponema pallidum	NADH oxidase	0.0016	0.0027	0.5
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0027	0.0186
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0943	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.4859	0.4859
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.4297	0.4297
Toxoplasma gondii	ABC1 family protein	0.0036	0.0943	0.6417
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.147	0.5202
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0943	0.6417
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0943	0.6417
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0027	0.0186
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0943	0.0943
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0943	0.3339
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0943	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0943	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0027	0.0186
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Trichomonas vaginalis	esterase, putative	0.0036	0.0943	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.159	0.5626
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.147	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0943	0.3339
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0943	0.1497
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0943	0.0943
Plasmodium falciparum	glutathione reductase	0.0016	0.0027	0.0186
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.4297	0.4297
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0027	0.0186
Brugia malayi	glutathione reductase	0.0047	0.147	0.5202
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0027	0.0186
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0943	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0027	0.0186

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 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)	13.1154 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)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 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)	39.8107 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)	44.6684 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1710852

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 1517778