Detailed information for compound 206492

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: OCC1CC(C(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-IZVLDTAISA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
ED20 (functional) = 0.4 mg kg-1 Cardiovascular activity (as 20% decrease in rate) . ChEMBL. 3005574
ED20 (functional) = 0.8 mg kg-1 Cardiovascular activity (as 20% decrease in blood pressure) . ChEMBL. 3005574
GTP shift (functional) = 2.9 GTP shift was determined in rat ChEMBL. 7562934
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
Selectivity index (binding) = 240 Ratio of binding affinities for A2 and A1 receptors 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

2 literature references were collected for this gene.

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