Detailed information for compound 115198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.859 | Formula: C20H20ClN5
  • H donors: 1 H acceptors: 3 LogP: 5.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nnc2n1c1cc(Cl)ccc1nc2N[C@H](Cc1ccccc1)C
  • InChi: 1S/C20H20ClN5/c1-3-18-24-25-20-19(22-13(2)11-14-7-5-4-6-8-14)23-16-10-9-15(21)12-17(16)26(18)20/h4-10,12-13H,3,11H2,1-2H3,(H,22,23)/t13-/m0/s1
  • InChiKey: VYSOQFHBLYECOM-ZDUSSCGKSA-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
Rattus norvegicus 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0037 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0037 0 0.5
Leishmania major protein kinase, putative 0.0037 0 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0056 0.0208 0.0208
Onchocerca volvulus 0.0037 0 0.5
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0037 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.037 0.3688 0.3688
Echinococcus granulosus hyperpolarization activated cyclic 0.0938 1 1
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0 0.5
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0037 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0037 0 0.5
Trypanosoma brucei protein kinase A regulatory subunit 0.0037 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0056 0.0208 1
Trypanosoma cruzi cAMP response protein 1, putative 0.0037 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0056 0.0208 0.0208
Trypanosoma brucei cAMP binding protein, putative 0.0037 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0056 0.0208 0.0208
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0056 0.0208 0.0208
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0037 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0938 1 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0056 0.0208 1
Mycobacterium ulcerans regulatory protein 0.0037 0 0.5
Schistosoma mansoni hypothetical protein 0.055 0.5688 0.5688
Trypanosoma brucei Flagellar Member 6 0.0037 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0056 0.0208 0.0208
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0056 0.0208 0.0208
Mycobacterium ulcerans transcriptional regulatory protein 0.0037 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0037 0 0.5
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Trypanosoma cruzi protein kinase A regulatory subunit 0.0037 0 0.5
Onchocerca volvulus 0.0037 0 0.5
Trypanosoma brucei cAMP response protein 1, putative 0.0037 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0208 1
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0037 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0 0.5
Echinococcus granulosus voltage gated potassium channel 0.0056 0.0208 0.0208
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0037 0 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0388 0.3896 1
Treponema pallidum catabolite gene activator (Crp) 0.0037 0 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0056 0.0208 0.0208
Schistosoma mansoni voltage-gated potassium channel 0.0056 0.0208 0.0208
Leishmania major protein kinase A regulatory subunit, putative 0.0037 0 0.5
Leishmania major hypothetical protein, unknown function 0.0037 0 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0056 0.0208 1
Trypanosoma cruzi cAMP response protein 1 0.0037 0 0.5
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0037 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0056 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0056 0.0208 1
Echinococcus multilocularis hypothetical protein 0.055 0.5688 0.5688
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0056 0.0208 0.0208
Leishmania major cyclic nucleotide-binding protein-like protein 0.0037 0 0.5
Trypanosoma cruzi cAMP binding protein, putative 0.0037 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0938 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0791 0.8366 0.8366
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0037 0 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0938 1 1
Plasmodium falciparum cGMP-dependent protein kinase 0.0037 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0056 0.0208 0.0208
Treponema pallidum cyclic nucleotide binding protein 0.0037 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0056 0.0208 0.0208
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0938 1 1
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0037 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0 0.5
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0037 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0056 0.0208 1
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0037 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0056 0.0208 0.0208
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0056 0.0208 0.0208
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0938 1 1
Treponema pallidum cyclic nucleotide binding protein 0.0037 0 0.5
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0037 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0056 0.0208 0.0208
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0 0.5
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Echinococcus granulosus Ion_trans_N domain containing protein 0.055 0.5688 0.5688
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0056 0.0208 1
Mycobacterium ulcerans transmembrane transport protein 0.0037 0 0.5
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0037 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0056 0.0208 0.0208
Trypanosoma cruzi Flagellar Member 6 0.0037 0 0.5
Treponema pallidum catabolite gene activator 0.0037 0 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0056 0.0208 1
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0037 0 0.5
Leishmania major protein kinase, putative 0.0037 0 0.5
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0037 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0056 0.0208 0.0533
Leishmania major regulatory subunit of protein kinase a-like protein 0.0037 0 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0037 0 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0056 0.0208 0.0208
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0938 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0056 0.0208 0.0208

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 uM Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA as radioligand. ChEMBL. 2374150
IC50 (binding) = 0.68 uM Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA as radioligand. ChEMBL. 2374150
IC50 (binding) > 100 uM Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora striata of rats using [3H]-NECA as radioligand. ChEMBL. 2374150
IC50 (binding) > 100 uM Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora striata of rats using [3H]-NECA as radioligand. ChEMBL. 2374150
MED (functional) > 32 mg kg-1 Minimal effective dose in an rat anti-immobility effect using behavioral despair test ChEMBL. 2374150

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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