Detailed information for compound 1773475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.545 | Formula: C25H30N6O2
  • H donors: 0 H acceptors: 5 LogP: 3.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(n1)c1ccccc1CN1CCCC2(C1=O)CCN(CC2)c1nc(C)cc(n1)C
  • InChi: 1S/C25H30N6O2/c1-17-15-18(2)27-24(26-17)30-13-10-25(11-14-30)9-6-12-31(23(25)32)16-20-7-4-5-8-21(20)22-28-19(3)29-33-22/h4-5,7-8,15H,6,9-14,16H2,1-3H3
  • InChiKey: WCBKKIZAULHQSK-UHFFFAOYSA-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
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus neuropeptide receptor 0.0128 0.3444 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0104 0.2744 0.7967
Plasmodium vivax hypothetical protein, conserved 0.004 0.0952 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0104 0.2744 0.7967
Onchocerca volvulus CoRest homolog 0.0197 0.5404 1
Brugia malayi SWIRM domain containing protein 0.011 0.2934 0.5594
Echinococcus granulosus lysine specific histone demethylase 1A 0.0104 0.2744 0.7967
Brugia malayi amine oxidase, flavin-containing family protein 0.0047 0.1142 0.2178
Loa Loa (eye worm) hypothetical protein 0.0047 0.1142 0.2114
Brugia malayi Myb-like DNA-binding domain containing protein 0.0192 0.5245 1
Leishmania major UDP-galactopyranose mutase 0.004 0.0952 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.004 0.0952 0.5
Schistosoma mansoni neuropeptide receptor 0.0128 0.3444 1
Plasmodium falciparum protoporphyrinogen oxidase 0.004 0.0952 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.004 0.0952 0.2764
Brugia malayi hypothetical protein 0.004 0.0952 0.1815
Toxoplasma gondii histone lysine-specific demethylase 0.004 0.0952 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.004 0.0952 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0319 0.8858 1
Schistosoma mansoni amine oxidase 0.004 0.0952 0.2764
Echinococcus multilocularis protoporphyrinogen oxidase 0.004 0.0952 0.2764
Loa Loa (eye worm) hypothetical protein 0.0197 0.5404 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.2744 0.5078
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.004 0.0952 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.036 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.004 0.0952 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0952 0.1762
Trypanosoma cruzi UDP-galactopyranose mutase 0.004 0.0952 0.5
Echinococcus multilocularis neuropeptide receptor 0.0128 0.3444 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.004 0.0952 1
Echinococcus multilocularis 0.004 0.0952 0.2764
Schistosoma mansoni amine oxidase 0.004 0.0952 0.2764
Echinococcus granulosus lysine specific histone demethylase 1A 0.004 0.0952 0.2764
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.004 0.0952 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 0.5245 0.9706
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.3444 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.2744 0.5078
Loa Loa (eye worm) hypothetical protein 0.004 0.0952 0.1762
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.004 0.0952 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.2934 0.543
Plasmodium vivax hypothetical protein, conserved 0.004 0.0952 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.004 0.0952 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7 nM Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay ChEMBL. 23891187
Ki (binding) = 1621 nM Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay ChEMBL. 23891187

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.