Detailed information for compound 1758462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.552 | Formula: C23H26F2N6O4S
  • H donors: 2 H acceptors: 6 LogP: 2.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(Oc1ccc2c(c1)c(nn2CCCS(=O)(=O)C)c1cnc2c(n1)c(c[nH]2)C(=O)NC(C)(C)C)F
  • InChi: 1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32)
  • InChiKey: BSZVMKVCBNUVGR-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
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
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 multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
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:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
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 tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major eukaryotic initiation factor 4a, putative 0.0121 0.4383 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.016 0.0366
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1559 0.1559
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0121 0.4383 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1399 0.1399
Leishmania major eukaryotic initiation factor 4a, putative 0.0121 0.4383 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.016 0.016
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1284 0.2931
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1399 0.1399
Loa Loa (eye worm) hypothetical protein 0.0121 0.4383 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0121 0.4383 0.4383
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0121 0.4383 0.4383
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1399 0.3193
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0121 0.4383 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0121 0.4383 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0121 0.4383 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0121 0.4383 0.4383
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.016 0.0366
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1559 0.1559
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0121 0.4383 0.4383
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0121 0.4383 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0121 0.4383 0.5
Schistosoma mansoni tyrosine kinase 0.0264 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0121 0.4383 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0121 0.4383 0.4383
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0121 0.4383 0.4383
Plasmodium vivax RNA helicase-1, putative 0.0121 0.4383 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1284 0.2931
Schistosoma mansoni tyrosine kinase 0.0258 0.9763 0.9763
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.016 0.016
Plasmodium falciparum eukaryotic initiation factor 4A 0.0121 0.4383 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0121 0.4383 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0121 0.4383 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.016 0.016
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.016 0.016
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.016 0.016
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1399 0.3193
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0121 0.4383 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0121 0.4383 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0121 0.4383 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0039 0.1169 0.2667
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0121 0.4383 0.5

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 0.7 % Fraction unbound in human plasma ChEMBL. 23350847
IC50 (binding) = 3 nM Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting ChEMBL. 23350847
IC50 (binding) = 0.17 uM Inhibition of SYK in human Ramos cells ChEMBL. 23350847
IC50 (binding) = 0.335 uM Inhibition of SYK in human whole blood ChEMBL. 23350847
IC50 (binding) = 0.429 uM Inhibition of human ERG channel ChEMBL. 23350847
IC50 (ADMET) = 11 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 23350847

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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