TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.498 | Formula: C22H30N4O4
H donors: 1 H acceptors: 3 LogP: 1.92 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(CCn1cccn1)C
InChi: 1S/C22H30N4O4/c1-16(7-14-26-11-4-10-23-26)24-22(28)18-5-6-20(21(15-18)29-3)30-19-8-12-25(13-9-19)17(2)27/h4-6,10-11,15-16,19H,7-9,12-14H2,1-3H3,(H,24,28)
InChiKey: BKWMABHQUJZMGH-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

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	0.0279	0.0363	0.0363
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0528	0.07	0.07
Schistosoma mansoni	thyroid hormone receptor	0.0528	0.07	0.3475
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0279	0.0363	0.0363
Brugia malayi	nuclear receptor RXR	0.0249	0.0323	0.0323
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0249	0.0323	0.0323
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0528	0.07	0.07
Brugia malayi	nuclear hormone receptor family member odr-7	0.0249	0.0323	0.0323
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0528	0.07	0.07
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0249	0.0323	0.1603
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0528	0.07	0.07
Brugia malayi	hypothetical protein	0.0279	0.0363	0.0363
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0249	0.0323	0.1973
Brugia malayi	nuclear receptor RXR	0.0279	0.0363	0.0363
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0	0.0001
Echinococcus granulosus	nuclear receptor nhr 48	0.0249	0.0323	0.1603
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0249	0.0323	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0528	0.07	0.07
Trichomonas vaginalis	ABC transporter, putative	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0528	0.07	0.07
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Brugia malayi	nuclear receptor NHR-88	0.0249	0.0323	0.0323
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0528	0.07	0.3475
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0528	0.07	0.07
Brugia malayi	Nuclear hormone receptor-like 1	0.0279	0.0363	0.0363
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0	0.0001
Echinococcus granulosus	multidrug resistance protein 1	0.001	0	0.0001
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein-1	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0249	0.0323	0.0323
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0528	0.07	0.3476
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0249	0.0323	0.0323
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0249	0.0323	0.1603
Brugia malayi	photoreceptor-specific nuclear receptor	0.0528	0.07	0.07
Entamoeba histolytica	P-glycoprotein-2	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0528	0.07	0.07
Trichomonas vaginalis	abcb9, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Schistosoma mansoni	zinc finger protein	0.0249	0.0323	0.1603
Schistosoma mansoni	RAR-like nuclear receptor	0.0528	0.07	0.3475
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0249	0.0323	0.1973
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0	0.0001
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0528	0.07	0.07
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0279	0.0363	0.2219
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0249	0.0323	0.0323
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0279	0.0363	0.1804
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0528	0.07	0.07
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0	0.0001
Onchocerca volvulus		0.0249	0.0323	0.0323
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Trichomonas vaginalis	ABC transporter, putative	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein-5	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0363	0.0363
Trichomonas vaginalis	ABC transporter, putative	0.001	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0528	0.07	0.3475
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Loa Loa (eye worm)	nuclear hormone receptor	0.0249	0.0323	0.0323
Onchocerca volvulus		0.0249	0.0323	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Schistosoma mansoni	nuclear receptor nhr-48	0.0249	0.0323	0.1603
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Brugia malayi	conserved hypotetical protein	0.0249	0.0323	0.0323
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0528	0.07	0.07
Brugia malayi	Nuclear hormone receptor-like 1	0.0279	0.0363	0.0363
Loa Loa (eye worm)	steroid hormone receptor	0.0528	0.07	0.07
Echinococcus multilocularis	ecdysone induced protein 78C	0.0528	0.07	0.4276
Loa Loa (eye worm)	hypothetical protein	0.7402	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0528	0.07	0.3476
Trichomonas vaginalis	ABC transporter, putative	0.001	0	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Brugia malayi	hypothetical protein	0.0249	0.0323	0.0323
Schistosoma mansoni	nuclear receptor	0.0249	0.0323	0.1603
Echinococcus multilocularis	FTZ F1 alpha	0.0528	0.07	0.4276
Echinococcus granulosus	multidrug resistance protein 1	0.001	0	0.0001
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0528	0.07	0.07
Brugia malayi	nuclear receptor NHR-67	0.0249	0.0323	0.0323
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0	0.5
Leishmania major	p-glycoprotein	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0363	0.0363
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0	0.5
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0249	0.0323	0.1603
Onchocerca volvulus	Bile acid receptor homolog	0.7402	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0249	0.0323	0.1973
Brugia malayi	nuclear receptor NHR-88	0.0528	0.07	0.07
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0528	0.07	0.3475
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0	0.0001
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0528	0.07	0.07
Schistosoma mansoni	nuclear receptor	0.0249	0.0323	0.1603
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0528	0.07	0.3475
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0249	0.0323	0.1603
Loa Loa (eye worm)	DR-78	0.0249	0.0323	0.0323
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0528	0.07	0.4276
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Trichomonas vaginalis	abcb9, putative	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Echinococcus multilocularis	nuclear receptor nhr 48	0.0249	0.0323	0.1973
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0528	0.07	0.4276
Schistosoma mansoni	nuclear hormone receptor	0.0528	0.07	0.3475
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Echinococcus granulosus	FTZ F1 alpha	0.0528	0.07	0.3476
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Brugia malayi	hypothetical protein	0.0249	0.0323	0.0323
Echinococcus granulosus	thyroid hormone receptor alpha	0.0249	0.0323	0.1603
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1499	0.2014	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0528	0.07	0.3476
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0528	0.07	0.07
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0528	0.07	0.3475
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0528	0.07	0.3476
Schistosoma mansoni	nuclear hormone receptor	0.0249	0.0323	0.1603
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0528	0.07	0.4276
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0249	0.0323	0.0323
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0528	0.07	0.4276
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0249	0.0323	0.1603
Schistosoma mansoni	thyroid hormone receptor	0.0528	0.07	0.3475
Trichomonas vaginalis	abcb9, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0363	0.0363
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0528	0.07	0.07
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0528	0.07	0.4276
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0528	0.07	0.3476
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Brugia malayi	nuclear hormone receptor	0.0249	0.0323	0.0323
Brugia malayi	ecdysone receptor	0.0249	0.0323	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0279	0.0363	0.1803
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0279	0.0363	0.1803
Brugia malayi	hypothetical protein	0.0279	0.0363	0.0363
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0528	0.07	0.3475
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0	0.0001
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Brugia malayi	nuclear hormone receptor	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Schistosoma mansoni	coup transcription factor	0.0528	0.07	0.3475
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0279	0.0363	0.0363
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0249	0.0323	0.0323
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0528	0.07	0.07
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0249	0.0323	0.1603
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0	0.5
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.001	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0249	0.0323	0.1603
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0323	0.0323
Echinococcus granulosus	multidrug resistance protein 1	0.001	0	0.0001
Brugia malayi	steroid hormone receptor	0.0528	0.07	0.07
Brugia malayi	Steroid receptor seven-up type 2	0.0528	0.07	0.07
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0528	0.07	0.4276
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0	0.0001
Trichomonas vaginalis	taga, putative	0.001	0	0.5
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0249	0.0323	0.0323
Brugia malayi	tailless protein	0.0249	0.0323	0.0323
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0249	0.0323	0.0323
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0528	0.07	0.4276
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0	0.0001
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0	0.0001
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.122	0.1637	1
Onchocerca volvulus		0.0528	0.07	0.07
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0528	0.07	0.3476
Onchocerca volvulus	Protein ultraspiracle homolog	0.0528	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0528	0.07	0.07
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.1499	0.2014	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0528	0.07	0.3476
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0528	0.07	0.3475
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0528	0.07	0.07
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0528	0.07	0.07
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0249	0.0323	0.1973
Entamoeba histolytica	P-glycoprotein-2	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.6511 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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: CHEMBL1715102

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 1496001