Detailed information for compound 152560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 179.219 | Formula: C9H13N3O
  • H donors: 0 H acceptors: 2 LogP: 0.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nnc(o1)[C@@H]1CN2C[C@H]1CC2
  • InChi: 1S/C9H13N3O/c1-6-10-11-9(13-6)8-5-12-3-2-7(8)4-12/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
  • InChiKey: JFTBXOLSKKHGKC-HTQZYQBOSA-N  

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 Muscarinic acetylcholine 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 mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0211 0.1156 0.1179
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1531 0.9803 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1531 0.9803 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0211 0.1156 0.5
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0211 0.1156 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0211 0.1156 0.1179
Schistosoma mansoni hypothetical protein 0.0211 0.1156 0.1156
Trichomonas vaginalis fk506-binding protein, putative 0.0211 0.1156 0.1179
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.135 0.862 0.862
Onchocerca volvulus 0.0215 0.1183 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1531 0.9803 1
Schistosoma mansoni immunophilin 0.135 0.862 0.862
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1531 0.9803 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0211 0.1156 0.1156
Trichomonas vaginalis immunophilin, putative 0.1531 0.9803 1
Trichomonas vaginalis fk506 binding protein, putative 0.0211 0.1156 0.1179
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1531 0.9803 0.9968
Schistosoma mansoni immunophilin 0.1561 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.135 0.862 0.862
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1531 0.9803 0.9803
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0241 0.1352 0.1352
Trichomonas vaginalis fk506-binding protein, putative 0.0211 0.1156 0.1179
Onchocerca volvulus 0.0211 0.1156 0.9768
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0211 0.1156 0.5
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0211 0.1156 0.1179
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.1156 0.1179
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1531 0.9803 1
Leishmania major fk506-binding protein 1-like protein 0.1531 0.9803 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0211 0.1156 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1531 0.9803 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0211 0.1156 0.5
Echinococcus multilocularis 0.0211 0.1156 0.1156
Loa Loa (eye worm) hypothetical protein 0.0211 0.1156 0.1179
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1561 1 1
Echinococcus multilocularis fk506 binding protein 0.1531 0.9803 0.9803
Echinococcus granulosus FK506 binding protein 2 0.0211 0.1156 0.1156
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0211 0.1156 0.1179
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0211 0.1156 0.1179
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.1156 0.1179
Trichomonas vaginalis fk506-binding protein, putative 0.1531 0.9803 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1531 0.9803 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0211 0.1156 0.1179
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0211 0.1156 0.1179
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1561 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0211 0.1156 0.5
Schistosoma mansoni immunophilin 0.1561 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1535 0.9831 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0211 0.1156 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1531 0.9803 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1531 0.9803 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1531 0.9803 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0211 0.1156 0.1179
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1531 0.9803 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0211 0.1156 0.1179
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1531 0.9803 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0211 0.1156 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1561 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1531 0.9803 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1531 0.9803 0.9803
Loa Loa (eye worm) hypothetical protein 0.1325 0.8451 0.8621
Loa Loa (eye worm) FKBP5 protein 0.1531 0.9803 1
Leishmania major peptidylprolyl isomerase-like protein 0.1531 0.9803 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1531 0.9803 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0211 0.1156 0.1179
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0211 0.1156 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1531 0.9803 1
Schistosoma mansoni fk506 binding protein 0.0211 0.1156 0.1156

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 120 nM The compound was tested in vitro for central muscarinic acetylcholine receptoraffinity to displace [3H]-oxotremorine-M from rat cerebral cortex; Value ranges from 78-200 ChEMBL. 1895293
IC50 (binding) = 120 nM The compound was tested in vitro for central muscarinic acetylcholine receptoraffinity to displace [3H]-oxotremorine-M from rat cerebral cortex; Value ranges from 78-200 ChEMBL. 1895293
IC50 (binding) = 29000 nM The compound was tested in vitro for central muscarinic acetylcholine receptor affinity to displace [3H]-quinuclidinyl benzilate from rat cerebral cortex; Value ranges from 23000-38000 ChEMBL. 1895293
IC50 (binding) = 29000 nM The compound was tested in vitro for central muscarinic acetylcholine receptor affinity to displace [3H]-quinuclidinyl benzilate from rat cerebral cortex; Value ranges from 23000-38000 ChEMBL. 1895293
Ratio (binding) = 240 It is the ratio of IC50 (QNB) to that of IC50 (OXO-M) ChEMBL. 1895293

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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