Detailed information for compound 446122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.515 | Formula: C25H27N5O
  • H donors: 3 H acceptors: 1 LogP: 3.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCCCN(C(=O)Cc1c[nH]c2c1cccc2)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C25H27N5O/c26-25(27)28-12-5-13-30(17-18-10-11-19-6-1-2-7-20(19)14-18)24(31)15-21-16-29-23-9-4-3-8-22(21)23/h1-4,6-11,14,16,29H,5,12-13,15,17H2,(H4,26,27,28)
  • InChiKey: VMMCWSWGEOMEAN-UHFFFAOYSA-N  

Network

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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
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0175 0.0812 0.101
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0605 0.5133 1
Loa Loa (eye worm) phosphatidylinositol 3 0.054 0.4478 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0429 0.3367 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0429 0.3367 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0147 0.0525 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0605 0.5133 0.4254
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0429 0.3367 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0329 0.2362 0.6464
Loa Loa (eye worm) hypothetical protein 0.0247 0.153 0.3067
Loa Loa (eye worm) hypothetical protein 0.0182 0.0883 0.1545
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0264 0.1707 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0429 0.3367 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0329 0.2362 0.6464
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0429 0.3367 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0429 0.3367 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0247 0.153 0.3536
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1088 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0364 0.2711 0.7694
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0182 0.0874 0.123
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0147 0.0525 0.0952
Leishmania major hypothetical protein, conserved 0.0405 0.3122 0.5
Entamoeba histolytica hypothetical protein 0.0364 0.2711 0.7694
Trypanosoma cruzi hypothetical protein, conserved 0.0375 0.2823 0.8269
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0399 0.3068 0.8947
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0429 0.3367 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0605 0.5133 0.4254

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 28 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 35 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 35 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 150 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 150 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 228 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 228 uM Displacement of [125I]NDP-MSH from human recombinant MC3 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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