TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 594.743 | Formula: C36H42N4O4
H donors: 2 H acceptors: 4 LogP: 4.86 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(cc1)C(=O)N(Cc1ccccc1)C)Cc1cccc(c1)NC(=O)C1CCCN(C1)C(=O)C1CCCCC1
InChi: 1S/C36H42N4O4/c1-39(24-26-10-4-2-5-11-26)35(43)29-17-19-31(20-18-29)37-33(41)23-27-12-8-16-32(22-27)38-34(42)30-15-9-21-40(25-30)36(44)28-13-6-3-7-14-28/h2,4-5,8,10-12,16-20,22,28,30H,3,6-7,9,13-15,21,23-25H2,1H3,(H,37,41)(H,38,42)
InChiKey: WEYDZIKUKOWGDV-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	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

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
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0041	0.0136	0.0113
Echinococcus multilocularis	lamin	0.0053	0.0226	0.0204
Brugia malayi	Pre-SET motif family protein	0.0204	0.135	0.3152
Schistosoma mansoni	glutaminase	0.0271	0.1846	0.1805
Schistosoma mansoni	lamin	0.0053	0.0226	0.0177
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.0714	1
Schistosoma mansoni	intermediate filament proteins	0.0053	0.0226	0.0177
Brugia malayi	MH2 domain containing protein	0.0041	0.0136	0.0316
Loa Loa (eye worm)	Smad1	0.0041	0.0136	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.083	0.0784
Plasmodium falciparum	glutathione reductase	0.0047	0.018	0.5
Schistosoma mansoni	smad1 5 8 and	0.0041	0.0136	0.0086
Trypanosoma brucei	trypanothione reductase	0.0047	0.018	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.0817	0.077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0041	0.0136	0.0316
Brugia malayi	TAR-binding protein	0.0134	0.083	0.1938
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0041	0.0136	0.0113
Echinococcus multilocularis	lamin dm0	0.0053	0.0226	0.0204
Leishmania major	trypanothione reductase	0.0047	0.018	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.083	0.0784
Loa Loa (eye worm)	MH1 domain-containing protein	0.0041	0.0136	0.0316
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0109	0.0642	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0219	0.0512
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0042	0.002
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0022	0.0052
Schistosoma mansoni	transcription factor LCR-F1	0.0109	0.0642	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0957	0.2234
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0109	0.0642	0.0621
Echinococcus multilocularis	smad	0.0041	0.0136	0.0113
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.0714	1
Trichomonas vaginalis	glutaminase, putative	0.0271	0.1846	1
Entamoeba histolytica	hypothetical protein	0.0109	0.0642	0.5
Onchocerca volvulus		0.0053	0.0226	0.1168
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.7109	0.7103
Loa Loa (eye worm)	RNA binding protein	0.0134	0.083	0.1938
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.083	0.0809
Loa Loa (eye worm)	glutaminase	0.0271	0.1846	0.4309
Brugia malayi	RNA binding protein	0.0134	0.083	0.1938
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0132	0.0817	0.0796
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.005	0.0028
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0123	0.0743	0.0723
Echinococcus multilocularis	musashi	0.0053	0.0226	0.0204
Echinococcus granulosus	Smad4	0.0041	0.0136	0.0113
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.0626	0.8342
Brugia malayi	intermediate filament protein	0.0053	0.0226	0.0528
Brugia malayi	hypothetical protein	0.0109	0.0642	0.1499
Echinococcus granulosus	tar DNA binding protein	0.0134	0.083	0.0809
Onchocerca volvulus		0.0232	0.156	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.005	0.0117
Toxoplasma gondii	thioredoxin reductase	0.0047	0.018	1
Echinococcus granulosus	lamin dm0	0.0053	0.0226	0.0204
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.018	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.0626	0.8342
Schistosoma mansoni	smad	0.0041	0.0136	0.0086
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.005	0.0028
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.0626	0.8342
Plasmodium vivax	glutathione reductase, putative	0.0047	0.018	1
Schistosoma mansoni	lamin	0.0053	0.0226	0.0177
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.135	0.3152
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.0626	0.8342
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.0714	1
Plasmodium falciparum	thioredoxin reductase	0.0047	0.018	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.018	0.0158
Echinococcus granulosus	mothers against decapentaplegic 5	0.0041	0.0136	0.0113
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.083	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0015	0.0036
Echinococcus multilocularis	tumor protein p63	0.1034	0.7515	0.751
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0015	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0226	0.0528
Loa Loa (eye worm)	transcription factor SMAD2	0.0599	0.4284	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0041	0.0136	0.0113
Mycobacterium tuberculosis	Probable reductase	0.0107	0.0626	0.8342
Schistosoma mansoni	smad1 5 8 and	0.0041	0.0136	0.0086
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.005	0.0028
Schistosoma mansoni	hypothetical protein	0.0123	0.0743	0.0697
Brugia malayi	MH2 domain containing protein	0.0599	0.4284	1
Echinococcus granulosus	lamin	0.0053	0.0226	0.0204
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.083	0.1938
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.0626	0.8342
Entamoeba histolytica	hypothetical protein	0.0109	0.0642	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0041	0.0136	0.0086
Schistosoma mansoni	cellular tumor antigen P53	0.0151	0.0957	0.0911
Entamoeba histolytica	hypothetical protein	0.0109	0.0642	0.5
Brugia malayi	Pre-SET motif family protein	0.0029	0.005	0.0117
Brugia malayi	MH2 domain containing protein	0.0041	0.0136	0.0316
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.0043	0.0101
Brugia malayi	MH1 domain containing protein	0.0041	0.0136	0.0316
Schistosoma mansoni	smad1 5 8 and	0.0041	0.0136	0.0086
Schistosoma mansoni	hypothetical protein	0.0109	0.0642	0.0595
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0123	0.0743	0.0723
Brugia malayi	glutathione reductase	0.0047	0.018	0.0421
Brugia malayi	Smad1	0.0041	0.0136	0.0316
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.0043	0.0101
Loa Loa (eye worm)	MH2 domain-containing protein	0.0599	0.4284	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.0226	0.0528
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.0714	1
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.0817	0.077
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.018	0.0421
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.083	0.1938
Echinococcus granulosus	tumor protein p63	0.1034	0.7515	0.751
Mycobacterium ulcerans	glutaminase	0.0271	0.1846	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.0226	0.0528
Echinococcus multilocularis	Smad4	0.0041	0.0136	0.0113
Onchocerca volvulus		0.0053	0.0226	0.1168
Brugia malayi	MH1 domain containing protein	0.0041	0.0136	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.083	0.0784
Loa Loa (eye worm)	glutaminase 2	0.0271	0.1846	0.4309
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.018	0.0158
Entamoeba histolytica	hypothetical protein	0.0109	0.0642	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.0226	0.0528
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.018	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.083	0.0784
Echinococcus granulosus	intermediate filament protein	0.0053	0.0226	0.0204
Schistosoma mansoni	Smad4	0.0041	0.0136	0.0086
Brugia malayi	glutaminase DH11.1	0.0271	0.1846	0.4309
Loa Loa (eye worm)	glutathione reductase	0.0047	0.018	0.0421
Onchocerca volvulus		0.0151	0.0957	0.6005
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.083	0.1938
Brugia malayi	Thioredoxin reductase	0.0047	0.018	0.0421
Echinococcus granulosus	smad	0.0041	0.0136	0.0113

Activities

Activity type	Activity value	Assay description	Source	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)	12.9953 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	14.575 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)	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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	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: CHEMBL1400678

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 1285365