Detailed information for compound 1141413

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.532 | Formula: C25H30N4O
  • H donors: 0 H acceptors: 2 LogP: 4.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1ccc(cc1)Cn1c(C)nc2c1cccc2)[C@@H]1CCN(C1)C1CCC1
  • InChi: 1S/C25H30N4O/c1-18-26-23-8-3-4-9-24(23)29(18)16-19-10-12-20(13-11-19)25(30)27(2)22-14-15-28(17-22)21-6-5-7-21/h3-4,8-13,21-22H,5-7,14-17H2,1-2H3/t22-/m1/s1
  • InChiKey: AIYLLDBNJZOQLD-JOCHJYFZSA-N  

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
Homo sapiens histamine receptor H3 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Intermediate filament tail domain containing protein 0.0088 0.3455 0.2901
Loa Loa (eye worm) hypothetical protein 0.0042 0.0689 0.0496
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0042 0.0689 0.1589
Schistosoma mansoni hypothetical protein 0.0134 0.6238 1
Echinococcus multilocularis musashi 0.0088 0.3455 1
Schistosoma mansoni hypothetical protein 0.0062 0.1871 0.2808
Loa Loa (eye worm) hypothetical protein 0.0041 0.0591 0.0396
Loa Loa (eye worm) hypothetical protein 0.0086 0.3357 0.322
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.2873 0.2726
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0042 0.0689 0.1589
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.078 0.2714
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.2696 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0591 0.0396
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0983 0.3419
Schistosoma mansoni hypothetical protein 0.0062 0.1871 0.2808
Trypanosoma cruzi cruzipain precursor, putative 0.0071 0.241 0.7625
Brugia malayi cytoplasmic intermediate filament protein 0.0047 0.0973 0.0209
Schistosoma mansoni intermediate filament proteins 0.0088 0.3455 0.5416
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.078 0.1774
Loa Loa (eye worm) hypothetical protein 0.0076 0.2696 0.2545
Brugia malayi Heterochromatin protein 1 0.0078 0.2873 0.2271
Echinococcus granulosus lamin 0.0088 0.3455 1
Trypanosoma cruzi cysteine peptidase, putative 0.0071 0.241 0.7625
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0047 0.0973 0.0786
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.078 0.2714
Loa Loa (eye worm) hypothetical protein 0.0062 0.1871 0.1703
Brugia malayi intermediate filament protein 0.0088 0.3455 0.2901
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0983 0.3419
Echinococcus multilocularis chromobox protein 1 0.0078 0.2873 0.8232
Brugia malayi latrophilin 2 splice variant baaae 0.0134 0.6238 0.5919
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.2696 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0065 0.2036 0.4534
Brugia malayi hypothetical protein 0.0049 0.1071 0.0315
Echinococcus multilocularis GPCR, family 2 0.0062 0.1871 0.5185
Trypanosoma cruzi cysteine peptidase, putative 0.0071 0.241 0.7625
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0062 0.1871 0.5185
Schistosoma mansoni lamin 0.0088 0.3455 0.5416
Echinococcus granulosus chromobox protein 1 0.0078 0.2873 0.8232
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0062 0.1871 0.5185
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.2696 0.5
Brugia malayi Latrophilin receptor protein 2 0.0062 0.1871 0.1184
Loa Loa (eye worm) intermediate filament protein 0.0088 0.3455 0.3319
Echinococcus granulosus chromobox protein 1 0.0078 0.2873 0.8232
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0196 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.6238 0.616
Loa Loa (eye worm) latrophilin receptor protein 2 0.0062 0.1871 0.1703
Brugia malayi Calcitonin receptor-like protein seb-1 0.0196 1 1
Schistosoma mansoni hypothetical protein 0.0062 0.1871 0.2808
Leishmania major hypothetical protein, conserved 0.0076 0.2696 1
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.2696 0.5
Echinococcus granulosus intermediate filament protein 0.0088 0.3455 1
Onchocerca volvulus 0.0088 0.3455 1
Echinococcus multilocularis lamin dm0 0.0088 0.3455 1
Trypanosoma cruzi cysteine peptidase, putative 0.0071 0.241 0.7625
Brugia malayi hypothetical protein 0.0076 0.2696 0.2079
Echinococcus granulosus GPCR family 2 0.0062 0.1871 0.5185
Schistosoma mansoni hypothetical protein 0.0062 0.1871 0.2808
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0062 0.1871 0.1184
Echinococcus multilocularis lamin 0.0088 0.3455 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.2873 0.8232
Trichomonas vaginalis chromobox protein, putative 0.0078 0.2873 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.2696 0.5
Onchocerca volvulus 0.0088 0.3455 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.2696 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0088 0.3455 0.3319
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.2696 0.5
Schistosoma mansoni lamin 0.0088 0.3455 0.5416
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0062 0.1871 0.5185
Echinococcus granulosus lamin dm0 0.0088 0.3455 1
Trichomonas vaginalis chromobox protein, putative 0.0078 0.2873 1
Loa Loa (eye worm) hypothetical protein 0.0196 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0062 0.1871 0.5185
Loa Loa (eye worm) hypothetical protein 0.0044 0.078 0.0589
Schistosoma mansoni chromobox protein 0.0078 0.2873 0.4459
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0983 0.2398
Loa Loa (eye worm) hypothetical protein 0.0088 0.3455 0.3319
Schistosoma mansoni chromobox protein 0.0078 0.2873 0.4459

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 30 uM Inhibition of human ERG ChEMBL. 21843941
Ki (binding) = 2.7 nM Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells ChEMBL. 21843941

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.