Detailed information for compound 1680444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.507 | Formula: C24H27FN6O4
  • H donors: 2 H acceptors: 3 LogP: 0.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)n(CCN1CC[C@@H]([C@H](C1)F)NCc1ccc3c(n1)NC(=O)CO3)c(=O)cn2
  • InChi: 1S/C24H27FN6O4/c1-34-16-3-4-19-20(10-16)31(23(33)12-27-19)9-8-30-7-6-18(17(25)13-30)26-11-15-2-5-21-24(28-15)29-22(32)14-35-21/h2-5,10,12,17-18,26H,6-9,11,13-14H2,1H3,(H,28,29,32)/t17-,18-/m0/s1
  • InChiKey: KCQSATGYEXNLEM-ROUUACIJSA-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 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
Trichomonas vaginalis voltage and ligand gated potassium channel, 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 mansoni voltage-gated potassium channel 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
Loa Loa (eye worm) hypothetical protein 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
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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Echinococcus granulosus kinesin family 1 0.0475 0.3576 0.6001
Loa Loa (eye worm) CHromoDomain protein family member 0.004 0.0022 0.0042
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0061 0.0117
Toxoplasma gondii PLU-1 family protein 0.0065 0.0225 1
Brugia malayi CHD4 protein 0.004 0.0022 0.0042
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0037 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0566 0.432 0.432
Echinococcus granulosus lysine specific demethylase 5A 0.0137 0.0815 0.1367
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0767 0.5959 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0061 0.0117
Entamoeba histolytica kinesin, putative 0.0062 0.0201 0.5
Schistosoma mansoni chromobox protein 0.029 0.2065 0.2065
Echinococcus granulosus polycomb protein SCMH1 0.0391 0.2889 0.4848
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0168 0.1068 0.1792
Schistosoma mansoni jumonji/arid domain-containing protein 0.0137 0.0815 0.0815
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0094 0.0094
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.004 0.0022 0.0036
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.004 0.0022 0.0036
Giardia lamblia Kinesin-5 0.0062 0.0201 1
Schistosoma mansoni sex comb on midleg homolog 0.0391 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0039 0.0013 0.0025
Echinococcus granulosus chromobox protein 2 0.029 0.2065 0.3464
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0482 0.3628 0.6089
Plasmodium falciparum kinesin-5 0.0062 0.0201 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0062 0.0201 0.0387
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0037 0.0002 0.0004
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0037 0.0002 0.0004
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0061 0.0102
Echinococcus multilocularis histone acetyltransferase MYST2 0.0141 0.0848 0.1424
Echinococcus multilocularis kinesin family 1 0.0475 0.3576 0.6001
Loa Loa (eye worm) MBCTL1 0.0141 0.0848 0.1635
Plasmodium vivax JmjC domain containing protein 0.0043 0.0046 0.2308
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0037 0 0.5
Trypanosoma cruzi Kinesin-13 5, putative 0.0037 0.000002564 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0141 0.0848 0.1424
Onchocerca volvulus 0.0444 0.3322 0.6402
Loa Loa (eye worm) jmjC domain-containing protein 0.0202 0.1343 0.2588
Echinococcus multilocularis histone acetyltransferase myst3 0.006 0.0186 0.0313
Schistosoma mansoni hypothetical protein 0.0482 0.3628 0.3628
Schistosoma mansoni hypothetical protein 0.0413 0.3072 0.3072
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0141 0.0848 0.1424
Brugia malayi mbt repeat family protein 0.0407 0.3019 0.5818
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0673 0.5189 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0037 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0048 0.0086 0.3694
Echinococcus granulosus SAM and MBT domain containing protein 0.0566 0.432 0.725
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0767 0.5959 1
Brugia malayi jmjC domain containing protein 0.0037 0.0002 0.0005
Loa Loa (eye worm) hypothetical protein 0.0141 0.0848 0.1635
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0037 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0061 0.0102
Giardia lamblia Kinesin-13 0.0037 0.000002564 0.0001
Plasmodium vivax kinesin-5 0.0062 0.0201 1
Loa Loa (eye worm) hypothetical protein 0.0673 0.5189 1
Echinococcus multilocularis chromobox protein 2 0.029 0.2065 0.3464
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0141 0.0848 0.1424
Schistosoma mansoni myelin transcription factor 1 myt1 0.0141 0.0848 0.0848
Brugia malayi mbt repeat family protein 0.0673 0.5189 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0062 0.0201 0.892
Schistosoma mansoni chromodomain helicase DNA binding protein 0.004 0.0022 0.0022
Schistosoma mansoni jumonji/arid domain-containing protein 0.0137 0.0815 0.0815
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0168 0.1068 0.1792
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0482 0.3628 0.6089
Schistosoma mansoni sex comb on midleg homolog 0.0391 0.2889 0.2889
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.0628 0.1055
Schistosoma mansoni jumonji domain containing protein 0.0037 0.0002 0.0002
Echinococcus multilocularis polycomb protein SCMH1 0.0391 0.2889 0.4848
Brugia malayi Kinesin motor domain containing protein 0.0062 0.0201 0.0387
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0141 0.0848 0.1635
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0094 0.0094
Trypanosoma cruzi Kinesin-13 5, putative 0.0037 0.000002564 1
Schistosoma mansoni kinesin eg-5 0.0062 0.0201 0.0201
Brugia malayi jmjC domain containing protein 0.0202 0.1343 0.2588
Echinococcus multilocularis SAM and MBT domain containing protein 0.0566 0.432 0.725
Loa Loa (eye worm) mbt repeat family protein 0.0407 0.3019 0.5818
Echinococcus granulosus histone acetyltransferase myst3 0.006 0.0186 0.0313
Schistosoma mansoni phd finger protein 0.006 0.0186 0.0186

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 4 % Fraction unbound in human plasma at 10 uM by equilibrium dialysis method ChEMBL. 22779424
IC50 (binding) = 19 uM Inhibition of human ERG by Ionworks assay ChEMBL. 22779424
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Escherichia coli W3110 after 18 to 24 hrs by CLSI broth microdilution method ChEMBL. 22779424

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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