Detailed information for compound 1261449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.386 | Formula: C21H18F4N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@]2(CN1c1cccnc1F)CC[C@H](CC2)c1nc2c([nH]1)ccc(c2)OC(F)(F)F
  • InChi: 1S/C21H18F4N4O3/c22-17-16(2-1-9-26-17)29-11-20(32-19(29)30)7-5-12(6-8-20)18-27-14-4-3-13(10-15(14)28-18)31-21(23,24)25/h1-4,9-10,12H,5-8,11H2,(H,27,28)/t12-,20-
  • InChiKey: CNYKUAFQJSOJSD-NJDVURJYSA-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
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus potassium voltage gated channel subfamily H 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
Loa Loa (eye worm) hypothetical protein 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 Potassium voltage-gated channel subfamily H member 2, putative 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
Echinococcus multilocularis 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
Trichomonas vaginalis voltage and ligand gated potassium channel, 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
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
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
Schistosoma mansoni tar DNA-binding protein 0.022 0.3286 0.3286
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0154 0.0247
Echinococcus granulosus geminin 0.0339 0.5395 0.8622
Schistosoma mansoni tar DNA-binding protein 0.022 0.3286 0.3286
Schistosoma mansoni sex comb on midleg homolog 0.0098 0.1111 0.1111
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0102 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0387 0.6258 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0098 0.1111 0.1111
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0154 0.047
Schistosoma mansoni tar DNA-binding protein 0.022 0.3286 0.3286
Echinococcus multilocularis SAM and MBT domain containing protein 0.0098 0.1111 0.1775
Brugia malayi RNA recognition motif domain containing protein 0.022 0.3286 1
Brugia malayi mbt repeat family protein 0.0098 0.1111 0.3381
Loa Loa (eye worm) hypothetical protein 0.016 0.2209 0.6672
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.031 0.0806
Echinococcus granulosus polycomb protein SCMH1 0.0098 0.1111 0.1775
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.031 0.0496
Loa Loa (eye worm) MBCTL1 0.0112 0.1353 0.4028
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0227 0.0227
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0112 0.1353 0.2163
Onchocerca volvulus 0.016 0.2209 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0112 0.1353 0.2163
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.031 0.0496
Loa Loa (eye worm) mbt repeat family protein 0.0098 0.1111 0.328
Echinococcus granulosus tar DNA binding protein 0.022 0.3286 0.5251
Brugia malayi mbt repeat family protein 0.0098 0.1111 0.3381
Brugia malayi TAR-binding protein 0.022 0.3286 1
Echinococcus multilocularis geminin 0.0339 0.5395 0.8622
Schistosoma mansoni sex comb on midleg homolog 0.0098 0.1111 0.1111
Echinococcus multilocularis polycomb protein SCMH1 0.0098 0.1111 0.1775
Loa Loa (eye worm) hypothetical protein 0.0098 0.1111 0.328
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.022 0.3286 0.5251
Brugia malayi RNA binding protein 0.022 0.3286 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.031 0.031
Loa Loa (eye worm) RNA binding protein 0.022 0.3286 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0112 0.1353 0.4028
Schistosoma mansoni hypothetical protein 0.0339 0.5395 0.5395
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.031 0.031
Schistosoma mansoni hypothetical protein 0.0339 0.5395 0.5395
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.031 0.0496
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.022 0.3286 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0154 0.0324
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0227 0.0227
Echinococcus granulosus SAM and MBT domain containing protein 0.0098 0.1111 0.1775
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0387 0.6258 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0102 0.5
Schistosoma mansoni tar DNA-binding protein 0.022 0.3286 0.3286
Schistosoma mansoni tar DNA-binding protein 0.022 0.3286 0.3286
Brugia malayi hypothetical protein 0.016 0.2209 0.6722
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0112 0.1353 0.4119
Loa Loa (eye worm) TAR-binding protein 0.022 0.3286 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.031 0.0945
Schistosoma mansoni myelin transcription factor 1 myt1 0.0112 0.1353 0.1353
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0112 0.1353 0.2163
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.031 0.0496
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0154 0.0247
Echinococcus multilocularis histone acetyltransferase MYST2 0.0112 0.1353 0.2163

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.8 Displacement of [3H]-dofetilide in human ERG expressed in CHO cells ChEMBL. 20951033
INH (ADMET) = 5 uM Inhibition of CYP2C19 ChEMBL. 20951033
INH (ADMET) = 10 uM Inhibition of CYP2C9 ChEMBL. 20951033
INH (ADMET) > 10 uM Inhibition of CYP1A2 ChEMBL. 20951033
INH (ADMET) > 10 uM Inhibition of CYP2D6 ChEMBL. 20951033
INH (ADMET) > 10 uM Inhibition of CYP3A4 ChEMBL. 20951033
Ki (functional) = 7.7 Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay ChEMBL. 20951033

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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