Detailed information for compound 282123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.854 | Formula: C20H17ClN8O2
  • H donors: 2 H acceptors: 5 LogP: 3.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1nc2c(c1)c1nc(nn1c(n2)NC(=O)Nc1ccccc1Cl)c1ccco1
  • InChi: 1S/C20H17ClN8O2/c1-2-9-28-11-12-16(26-28)24-19(25-20(30)22-14-7-4-3-6-13(14)21)29-18(12)23-17(27-29)15-8-5-10-31-15/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
  • InChiKey: WROAGIKDBNSCJU-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 adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0153 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0094 0.5152 0.8342
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0153 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0153 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0153 1 1
Brugia malayi Thioredoxin reductase 0.0041 0.081 0.081
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0153 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0072 0.3323 1
Echinococcus granulosus Niemann Pick C1 protein 0.0063 0.26 0.26
Plasmodium falciparum thioredoxin reductase 0.0041 0.081 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0104 0.6014 1
Toxoplasma gondii thioredoxin reductase 0.0041 0.081 0.5
Brugia malayi glutathione reductase 0.0041 0.081 0.081
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0153 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0094 0.5152 0.8342
Echinococcus granulosus Protein patched homolog 1 0.0063 0.26 0.26
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.081 0.081
Plasmodium vivax glutathione reductase, putative 0.0041 0.081 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0104 0.6014 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0094 0.5152 0.8342
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0072 0.3323 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0153 1 1
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0094 0.5152 0.8342
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.081 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0063 0.26 0.26
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.081 0.081
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0104 0.6014 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0063 0.26 0.1947
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0104 0.6014 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0063 0.26 0.26
Echinococcus multilocularis sterol regulatory element binding protein 0.0063 0.26 0.26
Echinococcus multilocularis protein dispatched 1 0.0063 0.26 0.26
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0094 0.5152 0.8342
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Echinococcus multilocularis protein patched 0.0063 0.26 0.26
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Schistosoma mansoni patched 1 0.0063 0.26 0.26
Plasmodium falciparum glutathione reductase 0.0041 0.081 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0153 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0072 0.3323 0.5
Brugia malayi CHE-14 protein 0.0063 0.26 0.26
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0072 0.3323 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.26 0.1947
Mycobacterium tuberculosis Probable dehydrogenase 0.0094 0.5152 0.8342
Echinococcus granulosus sterol regulatory element binding protein 0.0063 0.26 0.26

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.15 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins ChEMBL. 21163647
Ki (binding) = 9.149 Binding affinity to human adenosine A3 receptor ChEMBL. No reference
Ki (binding) = 0.71 nM Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.61-0.83 ChEMBL. 11831890
Ki (binding) = 0.71 nM Binding affinity for human adenosine A3 receptor ChEMBL. 15634009
Ki (binding) = 0.71 nM Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.61-0.83 ChEMBL. 11831890
Ki (binding) = 0.71 nM Binding affinity for human adenosine A3 receptor ChEMBL. 15634009
Ki (binding) = 0.71 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19501513
Ki (binding) = 61 nM Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 49-77 ChEMBL. 11831890
Ki (binding) = 61 nM Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 49-77 ChEMBL. 11831890
Ki (binding) = 121 nM Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 103-142 ChEMBL. 11831890
Ki (binding) = 121 nM Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 103-142 ChEMBL. 11831890
Ki (binding) = 121 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19501513
Ki (binding) = 300 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 245-370 ChEMBL. 11831890
Ki (binding) = 300 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 245-370 ChEMBL. 11831890
pKi (binding) = -2.08 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19501513
pKi (binding) = 0.15 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19501513
Ratio (binding) = 86 Selectivity ratio of the compound (h2B/hA3) ChEMBL. 11831890
Ratio (binding) = 170 Selectivity ratio of the compound (h2A/hA3) ChEMBL. 11831890
Ratio (binding) = 423 Selectivity ratio of the compound (hA1/hA3) ChEMBL. 11831890

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

4 literature references were collected for this gene.

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