Detailed information for compound 1683573

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+/m1/s1
  • InChiKey: KCQSATGYEXNLEM-MSOLQXFVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 0.0049 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 C2-HC type zinc finger protein C.e-MyT1 0.0141 0.0848 0.1635
Schistosoma mansoni phd finger protein 0.006 0.0186 0.0186
Echinococcus granulosus histone acetyltransferase myst3 0.006 0.0186 0.0313
Loa Loa (eye worm) mbt repeat family protein 0.0407 0.3019 0.5818
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
Schistosoma mansoni sex comb on midleg homolog 0.0391 0.2889 0.2889
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0482 0.3628 0.6089
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0168 0.1068 0.1792
Brugia malayi Kinesin motor domain containing protein 0.0062 0.0201 0.0387
Schistosoma mansoni jumonji domain containing protein 0.0037 0.0002 0.0002
Echinococcus multilocularis polycomb protein SCMH1 0.0391 0.2889 0.4848
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.0628 0.1055
Loa Loa (eye worm) hypothetical protein 0.0673 0.5189 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0141 0.0848 0.1424
Echinococcus multilocularis chromobox protein 2 0.029 0.2065 0.3464
Plasmodium vivax kinesin-5 0.0062 0.0201 1
Giardia lamblia Kinesin-13 0.0037 0.000002564 0.0001
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0061 0.0102
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.0848 0.1635
Schistosoma mansoni jumonji/arid domain-containing protein 0.0137 0.0815 0.0815
Schistosoma mansoni chromodomain helicase DNA binding protein 0.004 0.0022 0.0022
Toxoplasma gondii kinesin motor domain-containing protein 0.0062 0.0201 0.892
Schistosoma mansoni myelin transcription factor 1 myt1 0.0141 0.0848 0.0848
Brugia malayi mbt repeat family protein 0.0673 0.5189 1
Brugia malayi mbt repeat family protein 0.0407 0.3019 0.5818
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0141 0.0848 0.1424
Echinococcus multilocularis histone acetyltransferase myst3 0.006 0.0186 0.0313
Schistosoma mansoni hypothetical protein 0.0413 0.3072 0.3072
Schistosoma mansoni hypothetical protein 0.0482 0.3628 0.3628
Brugia malayi jmjC domain containing protein 0.0037 0.0002 0.0005
Echinococcus granulosus SAM and MBT domain containing protein 0.0566 0.432 0.725
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0048 0.0086 0.3694
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0767 0.5959 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0037 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0673 0.5189 1
Loa Loa (eye worm) MBCTL1 0.0141 0.0848 0.1635
Plasmodium vivax JmjC domain containing protein 0.0043 0.0046 0.2308
Echinococcus multilocularis kinesin family 1 0.0475 0.3576 0.6001
Onchocerca volvulus 0.0444 0.3322 0.6402
Loa Loa (eye worm) jmjC domain-containing protein 0.0202 0.1343 0.2588
Echinococcus granulosus histone acetyltransferase MYST2 0.0141 0.0848 0.1424
Trypanosoma cruzi Kinesin-13 5, putative 0.0037 0.000002564 1
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0037 0 0.5
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 granulosus Transcription factor JmjC domain containing protein 0.0037 0.0002 0.0004
Loa Loa (eye worm) kinesin-like protein KLP2 0.0062 0.0201 0.0387
Echinococcus multilocularis histone acetyltransferase MYST2 0.0141 0.0848 0.1424
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
Schistosoma mansoni chromobox protein 0.029 0.2065 0.2065
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0168 0.1068 0.1792
Echinococcus granulosus polycomb protein SCMH1 0.0391 0.2889 0.4848
Entamoeba histolytica kinesin, putative 0.0062 0.0201 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0061 0.0117
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0767 0.5959 1
Echinococcus granulosus lysine specific demethylase 5A 0.0137 0.0815 0.1367
Plasmodium falciparum kinesin-5 0.0062 0.0201 1
Echinococcus granulosus chromobox protein 2 0.029 0.2065 0.3464
Loa Loa (eye worm) hypothetical protein 0.0039 0.0013 0.0025
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0482 0.3628 0.6089
Giardia lamblia Kinesin-5 0.0062 0.0201 1
Schistosoma mansoni sex comb on midleg homolog 0.0391 0.2889 0.2889
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.004 0.0022 0.0036
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0037 1
Brugia malayi CHD4 protein 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
Loa Loa (eye worm) CHromoDomain protein family member 0.004 0.0022 0.0042
Echinococcus granulosus kinesin family 1 0.0475 0.3576 0.6001
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0566 0.432 0.432

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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