Detailed information for compound 1791527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.466 | Formula: C23H23FN6O3
  • H donors: 0 H acceptors: 5 LogP: 1.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)CCc1cc(F)c2c(c1)COC2=O)Cc1ccc(cc1)n1cnnn1
  • InChi: 1S/C23H23FN6O3/c24-20-12-17(11-18-14-33-23(32)22(18)20)5-6-28-7-9-29(10-8-28)21(31)13-16-1-3-19(4-2-16)30-15-25-26-27-30/h1-4,11-12,15H,5-10,13-14H2
  • InChiKey: OCBPIEPAVUJOAS-UHFFFAOYSA-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 potassium inwardly-rectifying channel, subfamily J, member 1 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
Trichomonas vaginalis voltage and ligand gated potassium channel, 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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 ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Schistosoma mansoni voltage-gated potassium channel 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
Schistosoma mansoni voltage-gated potassium channel 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

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
Trichomonas vaginalis hypothetical protein 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0109 0.0472 0.1104
Echinococcus multilocularis voltage gated potassium channel 0.0118 0.0531 0.0493
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0109 0.0472 0.0434
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.1531 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type IX, putative 0.0109 0.0472 0.1104
Plasmodium vivax unspecified product 0.0653 0.4114 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Schistosoma mansoni protein kinase 0.0653 0.4114 0.3823
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Trypanosoma brucei Casein kinase II 0.0653 0.4114 1
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Schistosoma mansoni voltage-gated potassium channel 0.0118 0.0531 0.0062
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Mycobacterium leprae Possible transporter protein 0.0109 0.0472 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0118 0.0531 0.0493
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0109 0.0472 0.1104
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0653 0.4114 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.1531 1 1
Trichomonas vaginalis adenylate cyclase type III, putative 0.0109 0.0472 0.1104
Schistosoma mansoni voltage-gated potassium channel 0.0154 0.077 0.0313
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0118 0.0531 0.0493
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.1531 1 1
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0109 0.0472 0.1104
Echinococcus granulosus voltage gated potassium channel 0.0118 0.0531 0.0493
Plasmodium falciparum casein kinase 2, alpha subunit 0.0653 0.4114 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0653 0.4114 0.4114
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type VI, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.1531 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1531 1 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.1058 0.6832 0.6832
Trichomonas vaginalis adenylate cyclase type vIII, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Loa Loa (eye worm) hypothetical protein 0.0118 0.0531 0.0531
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Loa Loa (eye worm) hypothetical protein 0.0102 0.0425 0.0425
Entamoeba histolytica casein kinase, putative 0.0653 0.4114 0.5
Echinococcus granulosus single minded 2 0.0109 0.0472 0.0434
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Giardia lamblia Kinase, CMGC CK2 0.0653 0.4114 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.0425 0.0425
Trichomonas vaginalis adenylate cyclase type IX, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Schistosoma mansoni voltage-gated potassium channel 0.0154 0.077 0.0313
Trichomonas vaginalis guanylate cyclase beta 2 subunit, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type IX, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type IX, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylyl cyclase type V, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trypanosoma cruzi casein kinase II, putative 0.0653 0.4114 0.5
Trichomonas vaginalis adenylate cyclase type, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase type, putative 0.0109 0.0472 0.1104
Brugia malayi Casein kinase II, alpha chain 0.0653 0.4114 0.4091
Echinococcus multilocularis casein kinase ii subunit alpha 0.0653 0.4114 0.4091
Trichomonas vaginalis CMGC family protein kinase 0.0653 0.4114 1
Schistosoma mansoni voltage-gated potassium channel 0.0112 0.0491 0.0021
Trichomonas vaginalis guanylate cyclase beta 1 subunit, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0118 0.0531 0.0493
Schistosoma mansoni voltage-gated potassium channel 0.0118 0.0531 0.0062
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1531 1 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0039 0.0039
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0109 0.0472 0.1104
Loa Loa (eye worm) hypothetical protein 0.0102 0.0425 0.0425
Toxoplasma gondii CMGC kinase, CK2 family 0.0653 0.4114 1
Trichomonas vaginalis adenylate cyclase type III, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104
Echinococcus granulosus casein kinase ii subunit alpha 0.0653 0.4114 0.4091
Leishmania major casein kinase II, putative 0.0653 0.4114 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis intestinal guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Schistosoma mansoni 60S ribosomal protein L21 0.0112 0.0491 0.0021
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis guanylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Entamoeba histolytica protein kinase domain containing protein 0.0653 0.4114 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0425 0.0425
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1531 1 1
Trichomonas vaginalis adenylate cyclase, putative 0.0109 0.0472 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0472 0.1104

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.44 uM Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis ChEMBL. 24075732
IC50 (binding) = 13 uM Displacement of [35S]-MK499 from human ERG ChEMBL. 24075732

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.