Detailed information for compound 70674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.182 | Formula: C14H12IN5O2
  • H donors: 2 H acceptors: 5 LogP: 1.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1cnc2c1ncnc2NC(=O)c1cccc(c1)I
  • InChi: 1S/C14H12IN5O2/c15-10-3-1-2-9(6-10)14(22)19-12-11-13(17-7-16-12)20(4-5-21)8-18-11/h1-3,6-8,21H,4-5H2,(H,16,17,19,22)
  • InChiKey: MCPVKTLPOFVVSJ-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
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0613 0.058 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1349 0.2594 0.2321
Mycobacterium leprae PROBABLE HYDROLASE 0.0613 0.058 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0503 0.028 0.05
Loa Loa (eye worm) phosphatidylinositol 3 0.12 0.2187 0.4545
Mycobacterium ulcerans hydrolase 0.0613 0.058 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0948 0.1497 1
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.1915 0.4143 0.3927
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1349 0.2594 0.2321
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0948 0.1497 0.3613
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.183 0.3909 0.3684
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0913 0.1401 0.7644
Brugia malayi Matrixin family protein 0.0503 0.028 0.0675
Onchocerca volvulus Matrix metalloproteinase homolog 0.1116 0.1957 1
Onchocerca volvulus Matrilysin homolog 0.1116 0.1957 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0531 0.0356 0.0859
Brugia malayi Hemopexin family protein 0.0714 0.0855 0.2064
Schistosoma mansoni hypothetical protein 0.0714 0.0855 0.0592
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.4056 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0531 0.0356 0.0079
Loa Loa (eye worm) hypothetical protein 0.0531 0.0356 0.0662
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.2141 0.476 0.4566
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0948 0.1497 1
Loa Loa (eye worm) hypothetical protein 0.0613 0.058 0.1136
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0948 0.1497 1
Brugia malayi Matrixin family protein 0.0503 0.028 0.0675
Brugia malayi Matrixin family protein 0.0503 0.028 0.0675
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0948 0.1497 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0948 0.1497 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0613 0.058 0.1399
Loa Loa (eye worm) hypothetical protein 0.0503 0.028 0.05
Loa Loa (eye worm) hypothetical protein 0.2141 0.476 1
Loa Loa (eye worm) hypothetical protein 0.0503 0.028 0.05
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0948 0.1497 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.183 0.3909 0.3684
Loa Loa (eye worm) hypothetical protein 0.0503 0.028 0.05
Loa Loa (eye worm) matrixin family protein 0.1116 0.1957 0.4056
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0571 0.0466 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1349 0.2594 0.2381
Brugia malayi Matrixin family protein 0.1217 0.2232 0.5387
Echinococcus granulosus a disintegrin and metalloproteinase with 0.1915 0.4143 0.3927
Loa Loa (eye worm) matrixin family protein 0.1217 0.2232 0.464
Brugia malayi Matrixin family protein 0.0503 0.028 0.0675
Onchocerca volvulus 0.0714 0.0855 0.3431
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.1915 0.4143 0.3975
Echinococcus multilocularis adam 17 protease 0.4056 1 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.2141 0.476 0.4566
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.1915 0.4143 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15.1 uM Binding affinity against adenosine A2A receptor from rat brain. ChEMBL. 7752196
Ki (binding) = 22.9 uM Binding affinity against adenosine A1 receptor from rat brain. ChEMBL. 7752196
Ki (binding) = 62.5 uM Binding affinity against adenosine A3 receptor from rat brain. ChEMBL. 7752196
Ratio (binding) = 0.24 Ratio of the binding affinnities against rat brain A2a and A3 receptors, KiA2a/KiA3. ChEMBL. 7752196
Ratio (binding) = 0.37 Ratio of the binding affinnities against rat brain A1 and A3 receptors, KiA1/KiA3. ChEMBL. 7752196

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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