Detailed information for compound 1765377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.507 | Formula: C29H19N7O2
  • H donors: 2 H acceptors: 5 LogP: 3.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)n(/N=C/c2cn(nc2c2ccccc2)c2ccccc2)c(=O)c(c1c1ccc(cc1)O)C#N
  • InChi: 1S/C29H19N7O2/c30-15-24-26(19-11-13-23(37)14-12-19)25(16-31)29(38)36(28(24)32)33-17-21-18-35(22-9-5-2-6-10-22)34-27(21)20-7-3-1-4-8-20/h1-14,17-18,37H,32H2/b33-17+
  • InChiKey: PTLQTYKMUCISDC-ATZGPIRCSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0206 0.7897 0.7897
Echinococcus granulosus Protein kinase C brain isozyme 0.0181 0.6616 0.6616
Echinococcus granulosus protein kinase c epsilon type 0.0248 1 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Onchocerca volvulus 0.0156 0.5329 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0248 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.376 0.376
Loa Loa (eye worm) hypothetical protein 0.0191 0.7145 0.7145
Schistosoma mansoni atypical protein kinase C 0.0086 0.1816 0.1816
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.6616 0.6616
Echinococcus multilocularis protein kinase c iota type 0.0086 0.1816 0.1816
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0089 0.1944 0.1944
Echinococcus multilocularis RNA directed DNA polymerase 0.0089 0.1944 0.1944
Trypanosoma brucei rac serine-threonine kinase, putative 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.5329 0.5329
Loa Loa (eye worm) hypothetical protein 0.0156 0.5329 0.5329
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.6616 0.6616
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Echinococcus granulosus protein kinase c iota type 0.0086 0.1816 0.1816
Echinococcus granulosus RNA directed DNA polymerase 0.0089 0.1944 0.1944
Loa Loa (eye worm) hypothetical protein 0.0089 0.1944 0.1944
Brugia malayi Protein kinase c protein 2 0.0131 0.4103 0.4103
Echinococcus multilocularis serine threonine protein kinase 0.0145 0.48 0.48
Echinococcus multilocularis serine:threonine protein kinase N2 0.0206 0.7897 0.7897
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.0157 0.5384 0.5384
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Toxoplasma gondii AGC kinase 0.0051 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Echinococcus granulosus protein kinase C gamma type 0.0145 0.48 0.48
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0248 1 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0181 0.6616 0.6616
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0248 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0157 0.5384 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.5329 0.5329
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0096 0.2287 0.2287
Trichomonas vaginalis AGC family protein kinase 0.0051 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 110 ug ml-1 Cytotoxicity against mouse NIH/3T3 cells by MTT assay ChEMBL. 23511017
IC50 (ADMET) > 200 ug ml-1 Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 23511017
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 by broth dilution method ChEMBL. 23511017

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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