Detailed information for compound 1607745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.484 | Formula: C23H27FN4O2
  • H donors: 0 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Oc1cnc2c(c1)c(=O)n(c(n2)C)C[C@H]1CCCN(C1)C(C)C
  • InChi: 1S/C23H27FN4O2/c1-15(2)27-10-4-5-17(13-27)14-28-16(3)26-22-21(23(28)29)11-20(12-25-22)30-19-8-6-18(24)7-9-19/h6-9,11-12,15,17H,4-5,10,13-14H2,1-3H3/t17-/m0/s1
  • InChiKey: AZYIPQZUIGVQDL-KRWDZBQOSA-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 growth hormone secretagogue receptor Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858

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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0085 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.001 0.0202 0.0202
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4289 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0085 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0085 1 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.001 0.0202 0.0202
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.4672 0.4672
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0085 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.001 0.0202 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5207 0.5207
Loa Loa (eye worm) hypothetical protein 0.001 0.0202 0.0202
Entamoeba histolytica tartrate dehydrogenase, putative 0.001 0.0202 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5207 0.5207
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0535 0.0535
Schistosoma mansoni unc-13 (munc13) 0.001 0.0202 0.0202
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.001 0.0202 0.0202
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0085 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.001 0.0202 0.0202
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.001 0.0202 0.5
Schistosoma mansoni isocitrate dehydrogenase 0.001 0.0202 0.0202
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0535 0.0535
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.4672 0.4672
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.4672 0.4672
Loa Loa (eye worm) hypothetical protein 0.0039 0.3903 0.3903
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0085 1 1
Brugia malayi Isocitrate dehydrogenase 0.0085 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0085 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0085 1 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.001 0.0202 0.0472
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.001 0.0202 0.0202
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0535 0.0535
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.001 0.0202 0.0202
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0535 0.0535
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0535 0.0535
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0535 0.0535
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 1 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.001 0.0202 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0085 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4289 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.001 0.0202 0.0202
Echinococcus granulosus isocitrate dehydrogenase NAD 0.001 0.0202 0.0202
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0085 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0535 0.0535
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0085 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0085 1 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.001 0.0202 0.0202
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.001 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0013 0.0535 0.0535
Brugia malayi Probable isocitrate dehydrogenase 0.001 0.0202 0.0202
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.4672 0.4672

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.51 Inhibition of human Erg by patch clamp assay ChEMBL. 22342626
IC50 (binding) = 3.1 uM Inhibition of human Erg by patch clamp assay ChEMBL. 22342626
Ki (binding) = 6.7 nM Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting ChEMBL. 22342626

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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