Detailed information for compound 1756890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.519 | Formula: C18H21F2N5OS2
  • H donors: 3 H acceptors: 4 LogP: 4.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1sc(n2)N)CC(C)C
  • InChi: 1S/C18H21F2N5OS2/c1-9(2)6-11(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,26H,6-8H2,1-2H3,(H3,21,22,23,24,25)/t11-/m1/s1
  • InChiKey: IJPNBRULEFKYSA-LLVKDONJSA-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 chemokine (C-X3-C motif) receptor 1 Starlite/ChEMBL References
Homo sapiens chemokine (C-X-C motif) receptor 2 Starlite/ChEMBL References

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
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0504 0.0414
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0161 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0161 0.0068
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.5585 0.5543
Brugia malayi jmjC domain containing protein 0.0036 0.0094 0.0094
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0161 0.0161
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0109 0.5585 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0109 0.5585 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1224 0.1224
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0504 0.0414
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.5585 0.5543
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0161 0.0068
Loa Loa (eye worm) hypothetical protein 0.0051 0.1234 0.1234
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0109 0.5585 0.5
Brugia malayi Isocitrate dehydrogenase 0.0109 0.5585 0.5585
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0094 0.0114
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0161 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1224 0.1224
Brugia malayi isocitrate dehydrogenase 0.0109 0.5585 0.5585
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0161 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.2027 0.2027
Schistosoma mansoni alpha-glucosidase 0.0144 0.8239 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0094 0.0094
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.5585 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.5585 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.5585 1
Schistosoma mansoni jumonji domain containing protein 0.0078 0.3243 0.3936
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0109 0.5585 0.5543
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0109 0.5585 0.5543
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 1 1
Brugia malayi jmjC domain containing protein 0.0098 0.4766 0.4766
Onchocerca volvulus 0.0096 0.4669 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0161 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1224 0.1224
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.5585 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0161 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0109 0.5585 0.5
Schistosoma mansoni alpha glucosidase 0.0037 0.0161 0.0195
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0161 0.0161
Loa Loa (eye worm) isocitrate dehydrogenase 0.0109 0.5585 0.5585
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0109 0.5585 0.5543
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0161 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0109 0.5585 0.6778
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1224 0.1224
Echinococcus multilocularis isocitrate dehydrogenase 0.0109 0.5585 0.5543
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.4766 0.4716
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0109 0.5585 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0161 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0161 0.5
Schistosoma mansoni alpha-glucosidase 0.0144 0.8239 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0161 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.5585 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0161 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0094 0.0114
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0161 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.4766 0.4716

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 71 nM Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis ChEMBL. 23516963
Ki (binding) = 79 nM Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis ChEMBL. 23516963

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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