Detailed information for compound 1521159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.412 | Formula: C17H27N3O7
  • H donors: 5 H acceptors: 6 LogP: -1.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCN1CCCC1CNC(=O)c1cc(N)ccc1OC.O
  • InChi: 1S/C15H23N3O2.C2H2O4.H2O/c1-3-18-8-4-5-12(18)10-17-15(19)13-9-11(16)6-7-14(13)20-2;3-1(4)2(5)6;/h6-7,9,12H,3-5,8,10,16H2,1-2H3,(H,17,19);(H,3,4)(H,5,6);1H2
  • InChiKey: MEMVHUJMJFLHKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0056 0.0754 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0308 0.1313
Brugia malayi ABC transporter transmembrane region family protein 0.0056 0.0754 0.2594
Loa Loa (eye worm) hypothetical protein 0.006 0.09 0.0845
Brugia malayi jmjC domain containing protein 0.0043 0.0308 0.0925
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0308 0.1313
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1694 0.1644
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1694 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0754 0.0698
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0056 0.0754 0.5
Brugia malayi jmjC domain containing protein 0.0115 0.2735 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0056 0.0754 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.1694 0.6108
Trypanosoma brucei multidrug resistance protein E 0.0056 0.0754 0.5
Leishmania major ABC-thiol transporter 0.0056 0.0754 0.5
Brugia malayi multidrug resistance related protein 1 0.0056 0.0754 0.2594
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.046 0.2714
Loa Loa (eye worm) hypothetical protein 0.0037 0.012 0.0059
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0056 0.0754 0.0698
Echinococcus multilocularis multidrug resistance associated protein 4 0.0043 0.032 0.0971
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0579 0.3419
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0333 1 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1944 1
Schistosoma mansoni multidrug resistance protein 0.0056 0.0754 0.3683
Entamoeba histolytica ATP-binding cassette protein, putative 0.0056 0.0754 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.1694 0.6108
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1694 1
Echinococcus granulosus chromobox protein 1 0.0084 0.1694 0.6108
Trypanosoma brucei p-glycoprotein 0.0056 0.0754 0.5
Entamoeba histolytica ABC transporter, putative 0.0056 0.0754 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0579 0.3419
Giardia lamblia ABC transporter, putative 0.0056 0.0754 1
Leishmania major p-glycoprotein e 0.0056 0.0754 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2735 1
Leishmania major pentamidine resistance protein 1 0.0056 0.0754 0.5
Echinococcus granulosus multidrug resistance associated protein 4 0.0043 0.032 0.0971
Loa Loa (eye worm) hypothetical protein 0.0056 0.0739 0.0683
Giardia lamblia MRP-like ABC transporter 0.0056 0.0754 1
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0056 0.0754 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0056 0.0754 0.2594
Brugia malayi chromobox protein homolog 3 0.0047 0.046 0.1493
Plasmodium falciparum phd finger protein, putative 0.0035 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0754 0.0698
Entamoeba histolytica hypothetical protein 0.0056 0.0754 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0308 0.0249
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0056 0.0754 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0043 0.0335 0.0276
Entamoeba histolytica ATP-binding cassette protein, putative 0.0056 0.0754 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.1694 0.6108
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0308 0.0925
Giardia lamblia Multidrug resistance-associated protein 1 0.0056 0.0754 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.046 0.2714
Schistosoma mansoni multidrug resistance protein 0.0056 0.0754 0.3683
Giardia lamblia Multidrug resistance-associated protein 1 0.0056 0.0739 0.9782
Schistosoma mansoni chromobox protein 0.0084 0.1694 0.8675
Onchocerca volvulus 0.0037 0.012 0.1137
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2735 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0061 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0056 0.0754 1
Schistosoma mansoni multidrug resistance protein 0.0056 0.0754 0.3683
Schistosoma mansoni multidrug resistance protein 0.0056 0.0754 0.3683
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0579 1
Schistosoma mansoni chromobox protein 0.0084 0.1694 0.8675
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0521 0.1721
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1312 0.1259
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0056 0.0754 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0056 0.0754 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0056 0.0754 0.2594
Brugia malayi Heterochromatin protein 1 0.0084 0.1694 0.6108
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.046 0.7695
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0521 0.1721
Entamoeba histolytica multidrug resistance protein, putative 0.0056 0.0754 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0056 0.0754 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0308 0.0925
Entamoeba histolytica ATP-binding cassette protein, putative 0.0056 0.0754 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0056 0.0754 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0056 0.0754 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.046 0.0402
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0056 0.0754 0.0698
Echinococcus multilocularis multidrug resistance associated protein 1 0.0056 0.0754 0.2594
Toxoplasma gondii hypothetical protein 0.0333 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0056 0.0754 0.2594

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 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) 15.8489 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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