Detailed information for compound 1529370

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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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 Cleft lip and palate transmembrane protein 1-like protein, putative 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 japonicum 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 mansoni bromodomain containing 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 Conserved hypothetical protein 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
Loa Loa (eye worm) hypothetical 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
Brugia malayi 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

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

No literature references available for this target.

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