Detailed information for compound 446114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.515 | Formula: C25H27N5O
  • H donors: 3 H acceptors: 1 LogP: 3.31 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCCN(C(=O)CCc1c[nH]c2c1cccc2)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C25H27N5O/c26-25(27)28-13-14-30(17-18-9-10-19-5-1-2-6-20(19)15-18)24(31)12-11-21-16-29-23-8-4-3-7-22(21)23/h1-10,15-16,29H,11-14,17H2,(H4,26,27,28)
  • InChiKey: WGLLJSNACVSQBP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus melanocortin 1 receptor Starlite/ChEMBL References
Homo sapiens melanocortin 5 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
Brugia malayi hypothetical protein melanocortin 5 receptor 325 aa 311 aa 20.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.017 0.1175 0.123
Loa Loa (eye worm) phosphatidylinositol 3 0.0512 0.6018 0.7677
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0297 0.2971 0.5933
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0633 0.7732 0.7145
Loa Loa (eye worm) hypothetical protein 0.0232 0.2056 0.2311
Trypanosoma cruzi hypothetical protein, conserved 0.0272 0.2621 0.3077
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0407 0.4525 0.5655
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0311 0.3174 0.6464
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0633 0.7732 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0297 0.2971 0.5933
Schistosoma mansoni patched 1 0.0261 0.2456 0.2492
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0633 0.7732 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0407 0.4525 0.5435
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0345 0.3644 0.7694
Trichomonas vaginalis conserved hypothetical protein 0.0261 0.2456 0.4584
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0382 0.4169 0.907
Echinococcus multilocularis sterol regulatory element binding protein 0.0261 0.2456 0.0504
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0168 0.1138 0.0615
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0261 0.2456 0.2492
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0633 0.7732 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.7732 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1233 0.1196
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0633 0.7732 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0633 0.7732 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0574 0.6898 0.8813
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0407 0.4525 1
Echinococcus multilocularis protein dispatched 1 0.0261 0.2456 0.0504
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0574 0.6898 0.6096
Echinococcus granulosus sterol regulatory element binding protein 0.0261 0.2456 0.0504
Echinococcus granulosus Niemann Pick C1 protein 0.0261 0.2456 0.0504
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0407 0.4525 0.5655
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.2056 0.1922
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0633 0.7732 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0633 0.7732 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0261 0.2456 0.2853
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0407 0.4525 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0793 1 1
Echinococcus granulosus Protein patched homolog 1 0.0261 0.2456 0.0504
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0407 0.4525 1
Entamoeba histolytica hypothetical protein 0.0345 0.3644 0.7694
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0311 0.3174 0.6464
Echinococcus multilocularis Niemann Pick C1 protein 0.0261 0.2456 0.0504
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0297 0.2971 0.5933
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0574 0.6898 0.6096
Brugia malayi CHE-14 protein 0.0261 0.2456 0.2492
Loa Loa (eye worm) hypothetical protein 0.0261 0.2456 0.2853
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0407 0.4525 1
Echinococcus multilocularis protein patched 0.0261 0.2456 0.0504
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0633 0.7732 0.7145
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0297 0.2971 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0249 0.2293 0.7718
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0137 0.0705 0.0481

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 14 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 17 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 17 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 65 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 65 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 149 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 149 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123

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.

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