Detailed information for compound 1797745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.906 | Formula: C17H21ClN6O2S
  • H donors: 2 H acceptors: 4 LogP: 4.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1nc(NC(=S)Nc2ccc(c(c2)Cl)C)c(c(n1)C)[N+](=O)[O-])CC
  • InChi: 1S/C17H21ClN6O2S/c1-5-23(6-2)16-19-11(4)14(24(25)26)15(21-16)22-17(27)20-12-8-7-10(3)13(18)9-12/h7-9H,5-6H2,1-4H3,(H2,19,20,21,22,27)
  • InChiKey: WNLNTJKWTHPOMW-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 peptidylprolyl isomerase A (cyclophilin A)-like 4C Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase A (cyclophilin A)-like 4C 164 aa 171 aa 46.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0787 0.9838 0.9995
Schistosoma mansoni kinase 0.0056 0.0542 0.0542
Entamoeba histolytica serine/threonine protein kinase, putative 0.011 0.1227 1
Giardia lamblia Kinase, PLK 0.011 0.1227 0.5
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0787 0.9842 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.011 0.1227 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Plasmodium falciparum protein kinase, putative 0.0013 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.011 0.1227 0.1227
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.1227 1
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0787 0.9842 1
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0013 0 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.011 0.1227 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.1227 1
Trypanosoma brucei polo-like protein kinase 0.011 0.1227 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.011 0.1227 0.1247
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1227 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.011 0.1227 0.1247
Loa Loa (eye worm) hypothetical protein 0.0787 0.9838 0.9995
Brugia malayi Protein kinase domain containing protein 0.0787 0.9842 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0787 0.9842 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.74 uM Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis ChEMBL. No reference
Kd (binding) = 73.3 uM Binding affinity to Homo sapiens (human) cyclophilin A expressed in Escherichia coli BL21(DE3) by fluorescence titration assay ChEMBL. No reference

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

No literature references available for this target.

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