Detailed information for compound 1769653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.498 | Formula: C23H27FN6O2
  • H donors: 2 H acceptors: 3 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nnc(c(c2cc1N1CCCN(CC1)C)Nc1ccc(cc1F)C)C(=O)N
  • InChi: 1S/C23H27FN6O2/c1-14-5-6-17(16(24)11-14)26-21-15-12-19(30-8-4-7-29(2)9-10-30)20(32-3)13-18(15)27-28-22(21)23(25)31/h5-6,11-13H,4,7-10H2,1-3H3,(H2,25,31)(H,26,27)
  • InChiKey: XIGZAONAJMZWKN-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 sodium channel, voltage-gated, type V, alpha subunit 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
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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
Echinococcus granulosus 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
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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
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 mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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
Schistosoma mansoni voltage-gated potassium channel 0.0052 0.0049 0.0049
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2333 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase 0.004 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2333 0.9828 0.9828
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.004 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.004 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1013 0.4169 0.4169
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0047 0.0032 0.0032
Mycobacterium tuberculosis Conserved protein 0.004 0 0.5
Echinococcus granulosus sodium channel protein 0.0048 0.0035 0.0035
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2333 0.9828 0.9828
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0007 1
Giardia lamblia Hypothetical protein 0.1401 0.5831 0.5
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.004 0 0.5
Mycobacterium tuberculosis Conserved protein 0.004 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2374 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0007 1
Loa Loa (eye worm) hypothetical protein 0.1361 0.566 0.566
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.004 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.004 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.004 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.004 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2374 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1013 0.4169 0.4169
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0048 0.0035 0.0035
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0048 0.0035 0.0035
Mycobacterium ulcerans hypothetical protein 0.1401 0.5831 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.004 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0047 0.0032 0.0032
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.004 0 0.5
Giardia lamblia Hypothetical protein 0.1401 0.5831 0.5
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Echinococcus multilocularis sodium channel protein 0.0048 0.0035 0.0035
Toxoplasma gondii phosphoglycerate mutase family protein 0.004 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.004 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.004 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.004 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2374 1 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.004 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0052 0.0049 0.0049
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2374 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.004 0 0.5
Onchocerca volvulus 0.2374 1 1
Schistosoma mansoni 6-phosphofructokinase 0.2374 1 1
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.004 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1401 0.5831 1
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0007 0.0007
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.004 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.004 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.004 0 0.5
Treponema pallidum phosphoglyceromutase 0.004 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1013 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1013 0.4169 0.4169
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0047 0.0032 0.0032
Plasmodium vivax phosphoglycerate mutase, putative 0.004 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2333 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.2333 0.9828 0.9828
Mycobacterium leprae Possible phosphoglycerate mutase 0.004 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2374 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1401 0.5831 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0047 0.0032 1
Loa Loa (eye worm) hypothetical protein 0.2374 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.017 uM Antiproliferative activity against CSF-1-stimulated mouse 3T3 cells expressing CSF1R ChEMBL. 23842474
IC50 (binding) = 6 uM Inhibition of human ERG ChEMBL. 23842474
IC50 (binding) = 11 uM Inhibition of human Nav1.5 ChEMBL. 23842474

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23842474

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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