Detailed information for compound 1601656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.87 | Formula: C20H19ClN8O2
  • H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CC(=O)N1CCN(CC1)c1nc(N)n2c(n1)nc(n2)c1ccco1
  • InChi: 1S/C20H19ClN8O2/c21-14-5-3-13(4-6-14)12-16(30)27-7-9-28(10-8-27)19-24-18(22)29-20(25-19)23-17(26-29)15-2-1-11-31-15/h1-6,11H,7-10,12H2,(H2,22,23,24,25,26)
  • InChiKey: OVELLJQEKSXRSC-UHFFFAOYSA-N  

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 A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 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
Trypanosoma brucei pyruvate kinase 1 0.0457 0.3068 0.1947
Echinococcus multilocularis pyruvate kinase 0.0457 0.3068 0.3068
Mycobacterium leprae Probable pyruvate kinase PykA 0.0457 0.3068 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0959 1 1
Schistosoma mansoni pyruvate kinase 0.0457 0.3068 0.3068
Schistosoma mansoni pyruvate dehydrogenase 0.0905 0.9264 0.9264
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0457 0.3068 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0959 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0959 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0457 0.3068 0.5
Echinococcus multilocularis pyruvate kinase 0.0457 0.3068 0.3068
Trypanosoma cruzi pyruvate kinase 2, putative 0.0457 0.3068 0.1947
Loa Loa (eye worm) hypothetical protein 0.0457 0.3068 0.2157
Echinococcus granulosus pyruvate kinase 0.0457 0.3068 0.3068
Onchocerca volvulus Pyruvate kinase homolog 0.0457 0.3068 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0457 0.3068 0.5
Plasmodium falciparum pyruvate kinase 0.0457 0.3068 1
Echinococcus multilocularis pyruvate kinase 0.036 0.174 0.174
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0389 0.2128 0.6937
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0959 1 1
Loa Loa (eye worm) pyruvate kinase 0.0457 0.3068 0.2157
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0959 1 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0335 0.1392 0.4537
Loa Loa (eye worm) pyruvate kinase 0.0457 0.3068 0.2157
Trichomonas vaginalis pyruvate kinase, putative 0.0457 0.3068 0.5
Leishmania major pyruvate kinase 0.0457 0.3068 0.1947
Loa Loa (eye worm) hypothetical protein 0.0959 1 1
Loa Loa (eye worm) pyruvate kinase 0.0457 0.3068 0.2157
Mycobacterium ulcerans pyruvate kinase 0.0457 0.3068 0.5
Giardia lamblia Pyruvate kinase 0.0457 0.3068 1
Chlamydia trachomatis pyruvate kinase 0.0457 0.3068 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.0457 0.3068 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0959 1 1
Schistosoma mansoni pyruvate kinase 0.0457 0.3068 0.3068
Plasmodium vivax pyruvate kinase, putative 0.0457 0.3068 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0959 1 1
Echinococcus granulosus pyruvate kinase 0.0457 0.3068 0.3068
Leishmania major pyruvate kinase 0.0457 0.3068 0.1947
Schistosoma mansoni pyruvate dehydrogenase 0.0905 0.9264 0.9264
Entamoeba histolytica pyruvate kinase, putative 0.0318 0.1161 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0457 0.3068 0.1947
Trypanosoma brucei pyruvate kinase 1, putative 0.0457 0.3068 0.1947
Trichomonas vaginalis pyruvate kinase, putative 0.0457 0.3068 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100000 nM Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity ChEMBL. 21214204
Ki (binding) = 39.1 nM Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting ChEMBL. 21214204
Ki (binding) = 991 nM Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting ChEMBL. 21214204
Ki (binding) = 1260 nM Displacement of [I125]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting ChEMBL. 21214204

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.