TDR Targets

Basic information

Technical information

TDR Targets ID: 1529370
Name: 1-[4-[2,4-dinitro-5-(piperidin-1-ylamino)phen oxy]-3-methoxyphenyl]ethanone
MW: 430.411 | Formula: C20H22N4O7
H donors: 1 H acceptors: 5 LogP: 4.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1Oc1cc(NN2CCCCC2)c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)C
InChi: 1S/C20H22N4O7/c1-13(25)14-6-7-18(20(10-14)30-2)31-19-11-15(21-22-8-4-3-5-9-22)16(23(26)27)12-17(19)24(28)29/h6-7,10-12,21H,3-5,8-9H2,1-2H3
InChiKey: BUQCHJBSAUVDBB-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

1-[4-[2,4-dinitro-5-(1-piperidylamino)phenoxy]-3-methoxy-phenyl]ethanone
1-[4-[2,4-dinitro-5-(1-piperidylamino)phenoxy]-3-methoxyphenyl]ethanone
1-[4-[2,4-dinitro-5-(piperidinoamino)phenoxy]-3-methoxy-phenyl]ethanone
1-[4-[2,4-dinitro-5-(piperidin-1-ylamino)phenoxy]-3-methoxy-phenyl]ethanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570

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
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0401	0.2708	0.7224
Loa Loa (eye worm)	proteasome subunit beta type 3	0.0101	0.0551	0.1557
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0101	0.0551	0.1557
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0101	0.0551	0.1557
Brugia malayi	proteasome subunit beta type 2	0.0248	0.161	0.4493
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0248	0.161	0.3546
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0516	0.3537	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0729	0.2061
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0101	0.0551	0.1557
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0101	0.0551	0.0535
Giardia lamblia	Proteasome subunit beta type 1	0.0401	0.2708	0.7224
Echinococcus granulosus	death domain containing protein	0.0126	0.0729	0.0713
Echinococcus granulosus	netrin receptor unc 5	0.0126	0.0729	0.0713
Brugia malayi	Death domain containing protein	0.0126	0.0729	0.1976
Brugia malayi	Proteasome A-type and B-type family protein	0.0101	0.0551	0.1468
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0126	0.0729	0.0713
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0101	0.0551	0.1557
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0516	0.3537	1
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0101	0.0551	0.0535
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0101	0.0551	0.0535
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.034	0.0324
Toxoplasma gondii	proteasome subunit beta type, putative	0.0516	0.3537	1
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0127	0.0734	0.2076
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0516	0.3537	1
Echinococcus granulosus	Proteasome subunit alpha beta	0.0101	0.0551	0.0535
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0101	0.0551	0.0535
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0101	0.0551	0.0535
Schistosoma mansoni	hypothetical protein	0.0126	0.0729	0.2061
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0248	0.161	0.4551
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0101	0.0551	0.0535
Echinococcus granulosus	proteasome subunit alpha type 6	0.0101	0.0551	0.0535
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0248	0.161	0.3546
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0401	0.2708	0.2696
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0126	0.0729	0.2061
Echinococcus multilocularis	proteasome subunit beta type 7	0.0101	0.0551	0.0535
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0401	0.2708	0.7224
Loa Loa (eye worm)	PAS-3 protein	0.0101	0.0551	0.1557
Echinococcus granulosus	proteasome subunit alpha type 2	0.0101	0.0551	0.0535
Brugia malayi	proteasome subunit alpha type 1	0.0101	0.0551	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0191	0.0541
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0101	0.0551	0.1557
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0248	0.161	0.3546
Loa Loa (eye worm)	proteasome subunit alpha type 2	0.0101	0.0551	0.1557
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0101	0.0551	0.0535
Brugia malayi	Proteasome A-type and B-type family protein	0.0101	0.0551	0.1468
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0017	0.0047
Brugia malayi	Proteasome subunit alpha type 7-1	0.0101	0.0551	0.1468
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.034	0.0324
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0133	0.0117
Brugia malayi	proteasome subunit alpha type 6	0.0101	0.0551	0.1468
Brugia malayi	proteasome subunit alpha type 4	0.0101	0.0551	0.1468
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0516	0.3537	1
Brugia malayi	proteasome subunit beta type 1	0.0401	0.2708	0.7631
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0101	0.0551	0.5
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.0101	0.0551	0.1557
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0101	0.0551	0.0535
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0133	0.0117
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0101	0.0551	0.1557
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.0401	0.2708	0.7224
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.0101	0.0551	0.1557
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0101	0.0551	0.0535
Leishmania major	proteasome beta 5 subunit, putative	0.0516	0.3537	1
Brugia malayi	proteasome subunit alpha type 2	0.0101	0.0551	0.1468
Loa Loa (eye worm)	proteasome subunit alpha type 1	0.0101	0.0551	0.1557
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0516	0.3537	1
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0401	0.2708	0.7224
Schistosoma mansoni	netrin receptor unc5	0.0126	0.0729	0.2061
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0248	0.161	0.1596
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0101	0.0551	0.0535
Mycobacterium ulcerans	proteasome PrcB	0.0516	0.3537	1
Brugia malayi	Bromodomain containing protein	0.0091	0.0473	0.1244
Echinococcus granulosus	Ankyrin	0.0127	0.0734	0.0719
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0248	0.161	0.3546
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.0101	0.0551	0.1557
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0175	0.0494
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0516	0.3537	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0436
Echinococcus multilocularis	Ankyrin	0.0127	0.0734	0.0719
Brugia malayi	Proteasome subunit alpha type 1	0.0101	0.0551	0.1468
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0516	0.3537	1
Brugia malayi	Protein kinase domain containing protein	0.0126	0.0729	0.1976
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0516	0.3537	1
Brugia malayi	20S proteasome alpha5 subunit	0.0101	0.0551	0.1468
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0126	0.0729	0.0713
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0101	0.0551	0.0535
Brugia malayi	proteasome subunit alpha type 3	0.0101	0.0551	0.1468
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0516	0.3537	1
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0101	0.0551	0.1557
Brugia malayi	Proteasome A-type and B-type family protein	0.0101	0.0551	0.1468
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0101	0.0551	0.1557
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0101	0.0551	0.0535
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0101	0.0551	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0436	0.1231
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0248	0.161	0.4551
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0248	0.161	0.1596
Plasmodium falciparum	proteasome subunit beta type-5	0.0516	0.3537	1
Echinococcus multilocularis	netrin receptor unc 5	0.0126	0.0729	0.0713
Echinococcus multilocularis	proteasome subunit beta type 6	0.0101	0.0551	0.0535
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.0101	0.0551	0.1557
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.0101	0.0551	0.0535
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0126	0.0729	0.1976
Trypanosoma brucei	proteasome beta 6 subunit	0.0401	0.2708	0.7224
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0516	0.3537	1
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0401	0.2708	0.7656
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0101	0.0551	0.1557
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0516	0.3537	1
Brugia malayi	Bromodomain containing protein	0.0046	0.0154	0.0333
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0401	0.2708	0.2696
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0248	0.161	0.3546
Giardia lamblia	Proteasome subunit beta type 2	0.0248	0.161	0.3546
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0248	0.161	0.3546
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0101	0.0551	0.1557
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0101	0.0551	0.1557
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0401	0.2708	0.7224
Brugia malayi	Proteasome A-type and B-type family protein	0.0516	0.3537	1
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.0401	0.2708	0.7224
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0101	0.0551	0.1557
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0401	0.2708	0.7656
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0101	0.0551	0.1557
Echinococcus granulosus	proteasome subunit beta t family	0.0101	0.0551	0.0535
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0101	0.0551	0.0535
Echinococcus granulosus	proteasome subunit beta type 6	0.0101	0.0551	0.0535
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0516	0.3537	0.3527
Brugia malayi	proteasome subunit beta type 3	0.0101	0.0551	0.1468
Onchocerca volvulus	Netrin receptor homolog	0.0126	0.0729	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0734	0.2076
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0101	0.0551	0.1557
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0401	0.2708	0.7224
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0101	0.0551	0.1557
Trypanosoma cruzi	20S proteasome subunit	0.0248	0.161	0.3546
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0401	0.2708	0.7224
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0101	0.0551	0.1557
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0101	0.0551	0.1557
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0371	0.1048
Echinococcus granulosus	proteasome prosome macropain	0.0516	0.3537	0.3527
Leishmania major	proteasome beta 2 subunit, putative	0.0248	0.161	0.3546
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0248	0.161	0.4551
Schistosoma mansoni	ankyrin 23/unc44	0.0126	0.0729	0.2061
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0248	0.161	0.3546
Echinococcus granulosus	proteasome subunit beta type 7	0.0101	0.0551	0.0535
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0248	0.161	0.3546
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0101	0.0551	0.0535
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.1414	1	1
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.0101	0.0551	0.1557
Brugia malayi	Uncoordinated protein 44	0.0126	0.0729	0.1976

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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	28.1838 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
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL1705189

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 1529370