Detailed information for compound 951859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.427 | Formula: C18H18F3N5O3S
  • H donors: 3 H acceptors: 4 LogP: 4.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(o1)[C@@H](C(F)(F)F)Nc1nsnc1Nc1cccc(c1O)C(=O)N(C)C
  • InChi: 1S/C18H18F3N5O3S/c1-9-7-8-12(29-9)14(18(19,20)21)23-16-15(24-30-25-16)22-11-6-4-5-10(13(11)27)17(28)26(2)3/h4-8,14,27H,1-3H3,(H,22,24)(H,23,25)/t14-/m0/s1
  • InChiKey: RRCQIPREKQKIMK-AWEZNQCLSA-N  

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-X-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 granulosus aldo keto reductase 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0109 0.1177 0.2586
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0109 0.1177 0.2586
Loa Loa (eye worm) oxidoreductase 0.0377 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.168 0.3691
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0109 0.1177 0.2586
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0377 0.4552 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase 0.0377 0.4552 0.4552
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus granulosus voltage gated potassium channel subunit 0.0109 0.1177 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Echinococcus granulosus muscleblind protein 0.0149 0.168 0.3691
Giardia lamblia Aldose reductase 0.0377 0.4552 0.5
Schistosoma mansoni pol-related 0.0377 0.4552 1
Echinococcus multilocularis muscleblind protein 0.0149 0.168 0.168
Plasmodium falciparum aldo-keto reductase, putative 0.0109 0.1177 1
Entamoeba histolytica aldose reductase, putative 0.0377 0.4552 1
Brugia malayi Muscleblind-like protein 0.0149 0.168 0.3691
Schistosoma mansoni aldo-keto reductase 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase 0.0377 0.4552 0.4552
Trypanosoma brucei prostaglandin f synthase 0.0377 0.4552 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0377 0.4552 1
Loa Loa (eye worm) oxidoreductase 0.0377 0.4552 1
Toxoplasma gondii aldose reductase, putative 0.0377 0.4552 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0109 0.1177 0.2586
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0377 0.4552 1
Loa Loa (eye worm) oxidoreductase 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus granulosus aldo keto reductase 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Onchocerca volvulus 0.0377 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.4552 1
Trypanosoma brucei aldo/keto reductase, putative 0.0109 0.1177 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Onchocerca volvulus 0.0377 0.4552 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Toxoplasma gondii aldo-keto reductase 0.0109 0.1177 0.2586
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.168 0.3691
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Giardia lamblia Aldose reductase 0.0377 0.4552 0.5
Echinococcus multilocularis voltage gated potassium channel subunit 0.0109 0.1177 0.1177
Echinococcus multilocularis muscleblind protein 1 0.0149 0.168 0.168
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0377 0.4552 1
Mycobacterium ulcerans oxidoreductase 0.0377 0.4552 1
Plasmodium vivax aldehyde reductase, putative 0.0109 0.1177 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus multilocularis aldo keto reductase 0.0377 0.4552 0.4552
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0377 0.4552 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0377 0.4552 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0377 0.4552 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0377 0.4552 1
Schistosoma mansoni aldo-keto reductase 0.0377 0.4552 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0109 0.1177 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0109 0.1177 0.2586
Plasmodium falciparum aldehyde reductase, putative 0.0109 0.1177 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0109 0.1177 0.2586
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Echinococcus granulosus hypothetical protein 0.0377 0.4552 1
Schistosoma mansoni potassium channel beta 0.0109 0.1177 0.2586
Loa Loa (eye worm) oxidoreductase 0.0377 0.4552 1
Entamoeba histolytica aldose reductase, putative 0.0377 0.4552 1
Onchocerca volvulus 0.0377 0.4552 1
Mycobacterium tuberculosis Conserved protein 0.0109 0.1177 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Echinococcus granulosus aldehyde reductase 0.0267 0.3176 0.6977
Echinococcus multilocularis aldehyde reductase 0.0267 0.3176 0.3176
Onchocerca volvulus 0.0377 0.4552 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0109 0.1177 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Trypanosoma cruzi aldo-keto reductase 0.0377 0.4552 1
Mycobacterium leprae Conserved hypothetical protein 0.0267 0.3176 0.5922
Leishmania major aldo-keto reductase-like protein 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Entamoeba histolytica aldose reductase, putative 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Trypanosoma brucei aldo-keto reductase, putative 0.0377 0.4552 1
Leishmania major prostaglandin f synthase, putative 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Loa Loa (eye worm) oxidoreductase 0.0377 0.4552 1
Onchocerca volvulus 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0377 0.4552 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0377 0.4552 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0377 0.4552 1
Onchocerca volvulus 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0377 0.4552 0.4552
Trichomonas vaginalis aldo-keto reductase, putative 0.0377 0.4552 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Echinococcus multilocularis aldo keto reductase 0.0377 0.4552 0.4552
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0377 0.4552 1
Brugia malayi NADH-dependent xylose reductase 0.0109 0.1177 0.2586

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 53 nM Displacement of IL8 from CXCR1 receptor ChEMBL. 19200721
Ki (binding) = 10000 nM Displacement of IL8 from CXCR2 receptor ChEMBL. 19200721

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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