Detailed information for compound 1800379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.454 | Formula: C21H25N5O4
  • H donors: 4 H acceptors: 6 LogP: 1.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCc2c(C1)cccc2
  • InChi: 1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-7-3-6-12-4-1-2-5-13(12)8-14/h1-2,4-5,10-11,14-15,17-18,21,27-29H,3,6-9H2,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1
  • InChiKey: WZOCITDKIJDZHG-BWZSZYTASA-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
Rattus norvegicus Adenosine A2 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
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2 receptor   410 aa 399 aa 28.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2 receptor   410 aa 346 aa 28.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 356 aa 23.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2 receptor   410 aa 366 aa 25.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2 receptor   410 aa 340 aa 27.9 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.0149 0.0149
Echinococcus granulosus excitatory amino acid transporter 3 0.3845 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1704 0.4378 0.4256
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.0124 0.0124
Echinococcus multilocularis excitatory amino acid transporter 2 0.3845 1 1
Chlamydia trachomatis glutamate symporter 0.3845 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.3845 1 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0037 0 0.5
Plasmodium falciparum glutathione reductase 0.0037 0 0.5
Echinococcus granulosus neutral amino acid transporter 0.3845 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.3845 1 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.1671 0.4292 0.4292
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.3845 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.3845 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.0149 0.0149
Echinococcus granulosus geminin 0.0165 0.0337 0.0336
Loa Loa (eye worm) excitatory amino acid transporter 0.3845 1 1
Leishmania major trypanothione reductase 0.0037 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.3845 1 1
Brugia malayi indoleamine 2,3-dioxygenase 0.1671 0.4292 0.4292
Echinococcus multilocularis neutral amino acid transporter A 0.3845 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.3845 1 1
Treponema pallidum glutamate transporter 0.1704 0.4378 0.5
Trypanosoma brucei trypanothione reductase 0.0037 0 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.3845 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.3845 1 1
Toxoplasma gondii thioredoxin reductase 0.0037 0 0.5
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.1671 0.4292 0.4292
Echinococcus multilocularis neutral amino acid transporter A 0.3845 1 1
Mycobacterium tuberculosis Probable reductase 0.0084 0.0124 0.0124
Echinococcus granulosus neutral amino acid transporter A 0.3845 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1704 0.4378 0.4378
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1704 0.4378 0.4378
Echinococcus multilocularis neutral amino acid transporter A 0.3845 1 1
Plasmodium vivax glutathione reductase, putative 0.0037 0 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.3845 1 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.3845 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.3845 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1704 0.4378 0.4256
Treponema pallidum glutamate/aspartate transporter 0.1704 0.4378 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.3845 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.0337 0.0127
Schistosoma mansoni hypothetical protein 0.1671 0.4292 0.4168
Plasmodium falciparum thioredoxin reductase 0.0037 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.0124 0.0124
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.0124 0.0124
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.0124 0.0124
Echinococcus multilocularis geminin 0.0165 0.0337 0.0336
Onchocerca volvulus Excitatory amino acid transporter homolog 0.3845 1 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.3845 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.3845 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.0337 0.0127
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.1671 0.4292 0.4292
Schistosoma mansoni hypothetical protein 0.1671 0.4292 0.4168
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.0149 0.0149
Echinococcus granulosus neutral amino acid transporter A 0.3845 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.0124 0.0124
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.0149 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25.4 nM Binding affinity towards adenosine A1 receptor ChEMBL. 2002448
Ki (binding) = 1234 nM Binding affinity of the compound towards adenosine A2 receptor ChEMBL. 2002448
MPR (binding) = 0.05 Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery ChEMBL. 3012086

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.