Detailed information for compound 1743837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.313 | Formula: C19H22IN5O5
  • H donors: 5 H acceptors: 7 LogP: 1.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H](Cc1ccc(c(c1)I)O)C
  • InChi: 1S/C19H22IN5O5/c1-9(4-10-2-3-12(27)11(20)5-10)24-17-14-18(22-7-21-17)25(8-23-14)19-16(29)15(28)13(6-26)30-19/h2-3,5,7-9,13,15-16,19,26-29H,4,6H2,1H3,(H,21,22,24)/t9-,13-,15-,16-,19-/m1/s1
  • InChiKey: UYWJRWJYHIMDES-DQXDPGMCSA-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
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
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 %
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 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 thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
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 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis BC026374 protein (S09 family) 0.0125 0.087 0.087
Echinococcus multilocularis para nitrobenzyl esterase 0.0125 0.087 0.087
Brugia malayi hypothetical protein 0.0125 0.087 0.087
Brugia malayi hypothetical protein 0.0212 0.2172 0.2172
Schistosoma mansoni protein kinase 0.072 0.973 0.973
Brugia malayi Carboxylesterase family protein 0.0125 0.087 0.087
Schistosoma mansoni neuroligin 3 (S09 family) 0.0125 0.087 0.087
Loa Loa (eye worm) acetylcholinesterase 1 0.0738 1 1
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0212 0.2172 0.2172
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0146 0.1182 0.1182
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.087 0.087
Schistosoma mansoni gliotactin 0.0125 0.087 0.087
Onchocerca volvulus 0.0212 0.2172 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0215 0.221 0.221
Schistosoma mansoni protein kinase 0.0215 0.221 0.221
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0215 0.221 0.221
Schistosoma mansoni acetylcholinesterase 0.0125 0.087 0.087
Schistosoma mansoni vam6/vps39 related 0.0212 0.2172 0.2172
Loa Loa (eye worm) hypothetical protein 0.0738 1 1
Echinococcus multilocularis acetylcholinesterase 0.0738 1 1
Echinococcus multilocularis neuroligin 0.0125 0.087 0.087
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.221 0.221
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0212 0.2172 0.5
Schistosoma mansoni hypothetical protein 0.0212 0.2172 0.2172
Echinococcus multilocularis 0.0508 0.6573 0.6573
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0125 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Schistosoma mansoni tyrosine kinase 0.0146 0.1182 0.1182
Brugia malayi Carboxylesterase family protein 0.0125 0.087 0.087
Brugia malayi Temporarily assigned gene name protein 59 0.0212 0.2172 0.2172
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0215 0.221 0.221
Echinococcus granulosus BC026374 protein S09 family 0.0125 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0212 0.2172 0.2172
Brugia malayi Carboxylesterase family protein 0.0125 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Loa Loa (eye worm) carboxylesterase 0.0125 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0079 0.0196 0.0196
Echinococcus granulosus acetylcholinesterase 0.0738 1 1
Brugia malayi probable protein kinase 0.072 0.973 0.973
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0215 0.221 0.221
Loa Loa (eye worm) hypothetical protein 0.0212 0.2172 0.2172
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0125 0.087 0.5
Loa Loa (eye worm) carboxylesterase 0.0125 0.087 0.087
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0717 0.9692 0.9692
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0215 0.221 0.221
Brugia malayi Protein kinase domain containing protein 0.0146 0.1182 0.1182
Loa Loa (eye worm) hypothetical protein 0.0738 1 1
Loa Loa (eye worm) hypothetical protein 0.0717 0.9692 0.9692
Mycobacterium tuberculosis Carboxylesterase LipT 0.0125 0.087 0.5
Echinococcus granulosus insulin receptor 0.0146 0.1182 0.1182
Echinococcus granulosus carboxylesterase 5A 0.0738 1 1
Echinococcus granulosus acetylcholinesterase 0.0738 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0125 0.087 0.5
Loa Loa (eye worm) carboxylesterase 0.0738 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0738 1 1
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0212 0.2172 0.2172
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0215 0.221 0.221
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0212 0.2172 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0125 0.087 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0125 0.087 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0125 0.087 0.087
Brugia malayi Protein kinase domain containing protein 0.0215 0.221 0.221
Echinococcus granulosus neuroligin 0.0125 0.087 0.087
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0212 0.2172 0.2172
Brugia malayi Carboxylesterase family protein 0.0738 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Echinococcus granulosus Vam6:Vps39 protein 0.0212 0.2172 0.2172
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0212 0.2172 0.2172
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Schistosoma mansoni protein kinase 0.0508 0.6573 0.6573
Loa Loa (eye worm) hypothetical protein 0.0125 0.087 0.087
Brugia malayi Protein kinase domain containing protein 0.0081 0.0213 0.0213
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.221 0.221
Echinococcus multilocularis acetylcholinesterase 0.0738 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0125 0.087 0.087
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0146 0.1182 0.1182
Schistosoma mansoni BC026374 protein (S09 family) 0.0125 0.087 0.087
Brugia malayi Carboxylesterase family protein 0.0125 0.087 0.087
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0508 0.6573 0.6573
Schistosoma mansoni rap gtpase-activating protein 0.0212 0.2172 0.2172
Schistosoma mansoni tyrosine kinase 0.0146 0.1182 0.1182
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0125 0.087 0.5
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0212 0.2172 0.5
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0212 0.2172 0.2172
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.087 0.087
Echinococcus multilocularis insulin receptor 0.0146 0.1182 0.1182
Echinococcus granulosus protein kinase 0.0508 0.6573 0.6573
Loa Loa (eye worm) TK/INSR protein kinase 0.0146 0.1182 0.1182
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0215 0.221 0.221
Echinococcus multilocularis carboxylesterase 5A 0.0738 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.94 nM Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA ChEMBL. 1738138

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

No literature references available for this target.

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