Detailed information for compound 929821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.418 | Formula: C19H23N5O3
  • H donors: 3 H acceptors: 5 LogP: 1.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N[C@@H](Cc1ccccc1)C)O
  • InChi: 1S/C19H23N5O3/c1-12(7-13-5-3-2-4-6-13)23-17-16-18(21-10-20-17)24(11-22-16)19-15(26)8-14(9-25)27-19/h2-6,10-12,14-15,19,25-26H,7-9H2,1H3,(H,20,21,23)/t12-,14+,15-,19-/m1/s1
  • InChiKey: BFXHWITVJAUCOT-NMLBAAHISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A2 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2a receptor Starlite/ChEMBL References
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:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0723 0.4375 0.6815
Onchocerca volvulus 0.0546 0.2794 1
Loa Loa (eye worm) hypothetical protein 0.0533 0.2686 0.309
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0304 0.0646 0.0994
Loa Loa (eye worm) hypothetical protein 0.0419 0.1666 0.1913
Entamoeba histolytica hypothetical protein 0.0803 0.5084 0.7694
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0533 0.2686 0.1902
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0313 0.0721 0.1111
Brugia malayi hypothetical protein 0.0313 0.0721 0.1111
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0917 0.6101 0.9457
Onchocerca volvulus 0.0546 0.2794 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0721 0.0822
Loa Loa (eye worm) hypothetical protein 0.0313 0.0721 0.0822
Onchocerca volvulus 0.0546 0.2794 1
Brugia malayi hypothetical protein 0.0259 0.0246 0.037
Brugia malayi Peptidase family M28 containing protein 0.0363 0.117 0.1811
Onchocerca volvulus 0.0313 0.0721 0.2556
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0 0.5
Onchocerca volvulus 0.0546 0.2794 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0546 0.2794 0.4347
Onchocerca volvulus 0.0546 0.2794 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0363 0.117 0.0224
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0304 0.0646 0.0515
Loa Loa (eye worm) hypothetical protein 0.0363 0.117 0.134
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1355 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0952 0.6415 1
Brugia malayi sulfakinin receptor protein 0.0259 0.0246 0.037
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0304 0.0646 0.0994
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0304 0.0646 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0363 0.117 0.056
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0803 0.5084 0.7694
Loa Loa (eye worm) hypothetical protein 0.0259 0.0246 0.0273
Loa Loa (eye worm) hypothetical protein 0.0313 0.0721 0.0822
Brugia malayi hypothetical protein 0.0313 0.0721 0.1111
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0546 0.2794 0.3215
Onchocerca volvulus 0.0546 0.2794 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0952 0.6415 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0313 0.0721 0.0822
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0313 0.0721 0.0822
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0533 0.2686 0.4178
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0313 0.0721 0.1111
Onchocerca volvulus 0.0546 0.2794 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0363 0.117 0.4167
Loa Loa (eye worm) hypothetical protein 0.0546 0.2794 0.3215
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0546 0.2794 0.4347
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0952 0.6415 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0363 0.117 0.0224
Loa Loa (eye worm) phosphatidylinositol 3 0.0269 0.0333 0.0373
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0384 0.1355 0.123
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0952 0.6415 1
Onchocerca volvulus 0.0313 0.0721 0.2556
Loa Loa (eye worm) phosphatidylinositol 3 0.1206 0.867 1
Onchocerca volvulus 0.0546 0.2794 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0403 0.1522 0.2362
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0313 0.0721 0.1111
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0304 0.0646 0.0994
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0533 0.2686 0.1902
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0952 0.6415 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0721 0.0822
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1355 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0952 0.6415 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0304 0.0646 0.0994
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0574 0.3045 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0546 0.2794 0.4347
Loa Loa (eye worm) hypothetical protein 0.0313 0.0721 0.0822
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0952 0.6415 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0723 0.4375 0.6815

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 29 nM Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]-CHA as radioligand ChEMBL. 3005574
Ki (binding) = 6900 nM Binding affinity for adenosine A2 receptor in rat striatal membranes using [3H]-NECA as radioligand ChEMBL. 3005574
Ki (binding) = 0.35 uM Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]-DPCPX as radioligand ChEMBL. 7562934
Ki (binding) = 1.01 uM Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand ChEMBL. 7562934
Ki (binding) = 7.36 uM Binding affinity against Adenosine A2A receptor by using [3H]-CGS-21,680 as radioligand ChEMBL. 7562934
LAD (functional) = 100 mg kg-1 Dose required to inhibit mouse locomotor activity by 60% ChEMBL. 3005574
LAD (functional) = 100 mg kg-1 CNS activity measured using screen test failure ChEMBL. 3005574

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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