Detailed information for compound 1652318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.632 | Formula: C32H30N8O3
  • H donors: 1 H acceptors: 6 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ncnc(c1)N1C(=O)N(C(=O)C21CCN(CC2)Cc1ncccc1C)c1ccc(cc1)c1ccc2c(c1)cn[nH]2
  • InChi: 1S/C32H30N8O3/c1-21-4-3-13-33-27(21)19-38-14-11-32(12-15-38)30(41)39(31(42)40(32)28-17-29(43-2)35-20-34-28)25-8-5-22(6-9-25)23-7-10-26-24(16-23)18-36-37-26/h3-10,13,16-18,20H,11-12,14-15,19H2,1-2H3,(H,36,37)
  • InChiKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 egl-9 family hypoxia-inducible factor 3 Starlite/ChEMBL References
Homo sapiens egl-9 family hypoxia-inducible factor 2 Starlite/ChEMBL References
Homo sapiens egl-9 family hypoxia-inducible factor 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131326 All targets in OG5_131326
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Toxoplasma gondii oxidoreductase, 2OG-Fe(II) oxygenase family protein Get druggable targets OG5_146305 All targets in OG5_146305
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Neospora caninum 2OG-Fe(II) oxygenase family protein, putative Get druggable targets OG5_131326 All targets in OG5_131326
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
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.007 0.0475 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0068 0.0463 1
Brugia malayi amidase 0.02 0.1842 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.1249 0.2843
Loa Loa (eye worm) hypothetical protein 0.02 0.1842 0.4191
Schistosoma mansoni hypothetical protein 0.0063 0.0402 0.0914
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0068 0.0463 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0212 0.0483
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0444 0.4395 1
Mycobacterium ulcerans lysophospholipase 0.0068 0.0463 1
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.007 0.0475 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0212 0.1153
Echinococcus multilocularis lipoxygenase domain containing protein 0.0063 0.0402 0.0914
Brugia malayi Doublecortin family protein 0.0063 0.0402 0.2182
Schistosoma mansoni loxhd1 0.0063 0.0402 0.0914
Loa Loa (eye worm) hypothetical protein 0.0063 0.0402 0.0914
Loa Loa (eye worm) hypothetical protein 0.0144 0.1249 0.2843
Echinococcus granulosus carboxylesterase 5A 0.0144 0.1249 0.2843
Echinococcus granulosus acetylcholinesterase 0.0144 0.1249 0.2843
Loa Loa (eye worm) acetylcholinesterase 1 0.0144 0.1249 0.2843
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0212 0.0483
Schistosoma mansoni prolyl 4-hydroxylase alpha subunit 1 0.007 0.0475 0.108
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.007 0.0475 1
Schistosoma mansoni amidase 0.02 0.1842 0.4191
Echinococcus multilocularis fatty acid amide hydrolase 1 0.02 0.1842 0.4191
Brugia malayi Carboxylesterase family protein 0.0144 0.1249 0.6783
Brugia malayi hypothetical protein 0.0063 0.0402 0.2182
Leishmania major hypothetical protein, unknown function 0.007 0.0475 1
Echinococcus multilocularis carboxylesterase 5A 0.0144 0.1249 0.2843
Schistosoma mansoni fatty-acid amide hydrolase 0.02 0.1842 0.4191
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0255 0.0581
Onchocerca volvulus 0.007 0.0475 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0063 0.0402 0.0914
Plasmodium falciparum esterase, putative 0.0068 0.0463 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0068 0.0463 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0444 0.4395 1
Schistosoma mansoni rab6-interacting 0.0063 0.0402 0.0914
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0463 1
Schistosoma mansoni polycystin 1-related 0.0063 0.0402 0.0914
Onchocerca volvulus 0.0063 0.0402 0.8465
Echinococcus granulosus hormone sensitive lipase 0.0444 0.4395 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.1249 0.2843
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0068 0.0463 1
Schistosoma mansoni rab6-interacting 0.0063 0.0402 0.0914
Echinococcus multilocularis acetylcholinesterase 0.0144 0.1249 0.2843
Echinococcus granulosus acetylcholinesterase 0.0144 0.1249 0.2843
Loa Loa (eye worm) prolyl 4-hydroxylase 2 0.007 0.0475 0.108
Plasmodium falciparum lysophospholipase, putative 0.0068 0.0463 1
Mycobacterium ulcerans hypothetical protein 0.0068 0.0463 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0255 0.0581
Echinococcus granulosus fatty acid amide hydrolase 1 0.02 0.1842 0.4191
Echinococcus multilocularis acetylcholinesterase 0.0144 0.1249 0.2843
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0068 0.0463 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0063 0.0402 0.0914
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0182 0.3924
Echinococcus granulosus prolyl 4 hydroxylase subunit alpha 1 0.007 0.0475 0.108
Brugia malayi prolyl 4-hydroxylase 0.007 0.0475 0.2577
Loa Loa (eye worm) hypothetical protein 0.0063 0.0402 0.0914
Echinococcus multilocularis prolyl 4 hydroxylase subunit alpha 1 0.007 0.0475 0.108
Plasmodium falciparum lysophospholipase, putative 0.0068 0.0463 1
Onchocerca volvulus 0.0063 0.0402 0.8465
Schistosoma mansoni lipoxygenase 0.0063 0.0402 0.0914
Echinococcus multilocularis RUN 0.0063 0.0402 0.0914
Echinococcus multilocularis fatty acid amide hydrolase 1 0.02 0.1842 0.4191
Echinococcus granulosus RUN 0.0063 0.0402 0.0914
Plasmodium falciparum lysophospholipase, putative 0.0068 0.0463 1
Brugia malayi hypothetical protein 0.0063 0.0402 0.2182
Echinococcus granulosus fatty acid amide hydrolase 1 0.02 0.1842 0.4191
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0463 1
Plasmodium vivax PST-A protein 0.0068 0.0463 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0063 0.0402 0.0914
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0068 0.0463 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0151 0.0343
Loa Loa (eye worm) hypothetical protein 0.0444 0.4395 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0068 0.0463 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0063 0.0402 0.0914
Loa Loa (eye worm) hypothetical protein 0.007 0.0475 0.108
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0444 0.4395 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0068 0.0463 1
Loa Loa (eye worm) doublecortin family protein 0.0063 0.0402 0.0914
Loa Loa (eye worm) carboxylesterase 0.0144 0.1249 0.2843
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0212 0.0483
Echinococcus multilocularis hormone sensitive lipase 0.0444 0.4395 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0068 0.0463 1
Brugia malayi Carboxylesterase family protein 0.0144 0.1249 0.6783
Leishmania major hypothetical protein, conserved 0.007 0.0475 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0068 0.0463 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0182 0.3924
Loa Loa (eye worm) hypothetical protein 0.0358 0.349 0.7941
Echinococcus granulosus lipoxygenase domain containing protein 0.0063 0.0402 0.0914

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 9400 ng/L Increase in erythropoietin secretion in C57BL/6 mouse plasma at 100 mg/kg, iv measured after 4 hrs ChEMBL. 22364528
IC50 (binding) = 2.3 nM Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis ChEMBL. 22364528
IC50 (binding) = 2.3 nM Inhibition of PHD1 ChEMBL. 22364528
IC50 (binding) = 47 nM Inhibition of PHD3 ChEMBL. 22364528
IC50 (binding) = 4.7 uM Binding affinity to human Erg ChEMBL. 22364528
IC50 (ADMET) = 25 uM Inhibition of CYP2C9 ChEMBL. 22364528
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 ChEMBL. 22364528
IC50 (ADMET) > 50 uM Inhibition of CYP2D6 ChEMBL. 22364528

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

1 literature reference was collected for this gene.

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