Detailed information for compound 444901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.507 | Formula: C23H28N6O2
  • H donors: 2 H acceptors: 4 LogP: 2.01 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(N)(C)C)N[C@@H](c1nnnn1C/C=C/c1ccccc1)COCc1ccccc1
  • InChi: 1S/C23H28N6O2/c1-23(2,24)22(30)25-20(17-31-16-19-12-7-4-8-13-19)21-26-27-28-29(21)15-9-14-18-10-5-3-6-11-18/h3-14,20H,15-17,24H2,1-2H3,(H,25,30)/b14-9+/t20-/m1/s1
  • InChiKey: HLENXMZVAHVDRD-CBHXRGPZSA-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 growth hormone secretagogue 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 rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0084 0.0533
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0063 0.0044
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0019 0.0022
Loa Loa (eye worm) kinesin-like protein KLP2 0.0114 0.1234 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.0084 0.0533
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.037 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.037 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0063 0.0044
Entamoeba histolytica kinesin, putative 0.0114 0.1234 0.5
Trypanosoma brucei cytochrome P450, putative 0.0014 0.0084 0.5
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0084 0.0533
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0402 0.3151
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0063 0.0072
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0446 0.0513
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0063 0.0072
Schistosoma mansoni hypothetical protein 0.0765 0.8691 1
Brugia malayi Kinesin motor domain containing protein 0.0114 0.1234 1
Schistosoma mansoni kinesin eg-5 0.0114 0.1234 0.1419
Toxoplasma gondii kinesin motor domain-containing protein 0.0114 0.1234 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.0402 0.0383
Giardia lamblia Kinesin-5 0.0114 0.1234 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.0402 0.0383
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.0402 0.3151
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022
Brugia malayi Cytochrome P450 family protein 0.0014 0.0084 0.0533
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0063 0.0361
Plasmodium vivax kinesin-5 0.0114 0.1234 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0446 0.0513
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0084 0.0533
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0063 0.0044
Loa Loa (eye worm) hypothetical protein 0.0036 0.0339 0.2632
Loa Loa (eye worm) hypothetical protein 0.001 0.0038 0.0156
Echinococcus multilocularis kinesin family 1 0.0879 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0063 0.0361
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0084 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0063 0.0044
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0019 0.0022
Plasmodium falciparum kinesin-5 0.0114 0.1234 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0084 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0084 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0019 0.0022
Leishmania major cytochrome p450-like protein 0.0014 0.0084 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12 nM Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay ChEMBL. 17869100
EC50 (functional) = 12 nM Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay ChEMBL. 17869100
ED50 (functional) = 26.4 uM/g Agonist activity at GHS receptor in intravenously dosed anesthetized Wistar rat after 15 mins ChEMBL. 17869100
ED50 (functional) = 26.4 uM/g Agonist activity at GHS receptor in intravenously dosed anesthetized Wistar rat after 15 mins ChEMBL. 17869100
Ki (binding) = 190 nM Displacement of [125I]Ghrelin from human GHSR1a after 1 hr ChEMBL. 17869100
Ki (binding) = 190 nM Displacement of [125I]Ghrelin from human GHSR1a after 1 hr ChEMBL. 17869100

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.