Detailed information for compound 980325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.435 | Formula: C22H21N5O
  • H donors: 3 H acceptors: 3 LogP: 4.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCC1)Nc1cc(Nc2ccc3c(c2)[nH]nc3)nc2c1cccc2
  • InChi: 1S/C22H21N5O/c28-22(14-5-1-2-6-14)26-20-12-21(25-18-8-4-3-7-17(18)20)24-16-10-9-15-13-23-27-19(15)11-16/h3-4,7-14H,1-2,5-6H2,(H,23,27)(H2,24,25,26,28)
  • InChiKey: CRKLCTQSDIAUBK-UHFFFAOYSA-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
Plasmodium vivax hypothetical protein, conserved 0.0116 1 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.2263 0.2263
Brugia malayi GSG2 0.0067 0.2263 0.2263
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.2263 0.2263
Brugia malayi Protein kinase domain containing protein 0.0095 0.6606 0.6606
Onchocerca volvulus Putative endochitinase 0.0082 0.4615 0.2052
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.2263 0.2263
Onchocerca volvulus Putative endochitinase 0.0082 0.4615 0.2052
Echinococcus granulosus serine:threonine protein kinase haspin 0.0067 0.2263 0.2263
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Brugia malayi Endochitinase 0.0082 0.4615 0.4615
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Mycobacterium tuberculosis Possible chitinase 0.0063 0.1525 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0095 0.6606 1
Entamoeba histolytica protein kinase, putative 0.0095 0.6606 1
Toxoplasma gondii hypothetical protein 0.0116 1 1
Entamoeba histolytica hypothetical protein 0.0095 0.6606 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Entamoeba histolytica chitinase, putative 0.0073 0.3224 0.488
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.6606 0.6606
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0095 0.6606 0.6606
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0067 0.2263 0.2263
Loa Loa (eye worm) haspin protein kinase 0.0067 0.2263 0.2263
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0095 0.6606 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.6458 0.6458
Brugia malayi endochitinase 0.0073 0.3224 0.3224
Onchocerca volvulus Putative endochitinase 0.0082 0.4615 0.2052
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0067 0.2263 0.2263
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Brugia malayi endochitinase 0.0082 0.4615 0.4615
Brugia malayi hypothetical protein 0.0067 0.2263 0.2263
Mycobacterium ulcerans chitinase/cellulase 0.0063 0.1525 0.5
Loa Loa (eye worm) microfilarial chitinase 0.0071 0.2916 0.2916
Loa Loa (eye worm) hypothetical protein 0.0094 0.6458 0.6458
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Echinococcus multilocularis dual specificity 0.0095 0.6606 0.6606
Entamoeba histolytica protein kinase domain containing protein 0.0095 0.6606 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0095 0.6606 1
Leishmania major chitinase 0.0073 0.3224 0.488
Onchocerca volvulus 0.0116 1 1
Giardia lamblia Kinase, CMGC DYRK 0.0053 0 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0063 0.1525 0.5
Loa Loa (eye worm) cuticular endochitinase 0.0073 0.3224 0.3224
Plasmodium falciparum conserved protein, unknown function 0.0116 1 0.5
Onchocerca volvulus 0.0116 1 1
Echinococcus granulosus dual specificity 0.0095 0.6606 0.6606
Loa Loa (eye worm) chitinase I 0.0073 0.3224 0.3224
Trichomonas vaginalis CMGC family protein kinase 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.1525 0.1525
Loa Loa (eye worm) haspin protein kinase 0.0067 0.2263 0.2263
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Schistosoma mansoni hypothetical protein 0.0116 1 1
Entamoeba histolytica protein kinase, putative 0.0095 0.6606 1
Loa Loa (eye worm) haspin protein kinase 0.0068 0.2411 0.2411
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0116 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0095 0.6606 1
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0116 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 52 % Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM ChEMBL. 19161279
Activity (binding) = 56 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells at 10 uM ChEMBL. 19161279
Activity (binding) = 61 % Displacement of [125I]AB-MECA from human adenosine A1 receptor expressed in CHO cells at 10 uM ChEMBL. 19161279
Activity (binding) = 72 % Binding affinity to human adenosine A1 receptor expressed in CHO cells assessed as enhancement of DPCPX-induced displacement of [125I]AB-MECA from receptor at 10 uM after 90 mins relative to control ChEMBL. 19161279
Activity (binding) = 90 % Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cells at 10 uM ChEMBL. 19161279
Activity (binding) = 102 % Binding affinity to human adenosine A3 receptor expressed in CHO cells assessed as enhancement of C1IB-MECA-induced displacement of [125I]AB-MECA from receptor at 10 uM after 90 mins relative to control ChEMBL. 19161279

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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