Detailed information for compound 1755712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.385 | Formula: C21H18FN3O2
  • H donors: 1 H acceptors: 3 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1[nH]nnc1C1=CC(=O)C[C@@H](C1)c1ccc(cc1)F
  • InChi: 1S/C21H18FN3O2/c1-27-19-4-2-3-14(12-19)20-21(24-25-23-20)16-9-15(10-18(26)11-16)13-5-7-17(22)8-6-13/h2-8,11-12,15H,9-10H2,1H3,(H,23,24,25)/t15-/m1/s1
  • InChiKey: HUEZZIFSPTTZPW-OAHLLOKOSA-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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0443 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0593 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Schistosoma mansoni sodium-dependent amino acid transporter 0.0086 0.1731 0.1731
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Plasmodium falciparum amino acid transporter, putative 0.0086 0.1731 0.5
Schistosoma mansoni hypothetical protein 0.0139 0.2942 0.2942
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0139 0.2942 0.2942
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Treponema pallidum sodium- and chloride- dependent transporter 0.0086 0.1731 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0086 0.1731 0.1731
Schistosoma mansoni soluble guanylate cyclase gcy 0.0146 0.3122 0.3122
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.1731
Echinococcus multilocularis sodium and chloride dependent glycine 0.0443 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0532 0.0532
Plasmodium falciparum transporter, putative 0.0086 0.1731 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0086 0.1731 0.1731
Toxoplasma gondii hypothetical protein 0.0086 0.1731 0.5
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.0166 0.3582 0.3582
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.1731
Echinococcus multilocularis atrial natriuretic peptide receptor 1 0.005 0.0886 0.0886
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.0654 0.0654
Plasmodium vivax hypothetical protein, conserved 0.0086 0.1731 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0738 0.0738
Schistosoma mansoni sodium/chloride dependent transporter 0.0443 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0738 0.0738
Loa Loa (eye worm) hypothetical protein 0.0166 0.3582 0.3582
Onchocerca volvulus 0.0166 0.3582 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.1731
Plasmodium vivax amine transporter, putative 0.0086 0.1731 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0443 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0593 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0086 0.1731 0.1731
Echinococcus granulosus sodium and chloride dependent glycine 0.0443 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Schistosoma mansoni soluble guanylate cyclase gcy 0.005 0.0886 0.0886
Echinococcus granulosus atrial natriuretic peptide receptor 1 0.005 0.0886 0.0886
Schistosoma mansoni soluble guanylate cyclase gcy 0.005 0.0886 0.0886
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0086 0.1731 0.1731
Echinococcus granulosus serotonin transporter 0.0086 0.1731 0.1731
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Loa Loa (eye worm) norepinephrine transporter 0.0086 0.1731 0.1731
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0086 0.1731 0.1731
Toxoplasma gondii hypothetical protein 0.0086 0.1731 0.5
Schistosoma mansoni soluble guanylate cyclase gcy 0.0146 0.3122 0.3122
Schistosoma mansoni sodium/chloride dependent transporter 0.0443 1 1
Brugia malayi hypothetical protein 0.0086 0.1731 0.1731
Loa Loa (eye worm) solute carrier family 6 member 4 0.0086 0.1731 0.1731
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.0654 0.0654
Schistosoma mansoni soluble guanylate cyclase gcy 0.0166 0.3582 0.3582
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0086 0.1731 0.1731
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0086 0.1731 0.1731
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0086 0.1731 0.1731
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Loa Loa (eye worm) hypothetical protein 0.005 0.0886 0.0886
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0086 0.1731 0.1731
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.005 0.0886 0.0886
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.5
Schistosoma mansoni soluble guanylate cyclase gcy 0.005 0.0886 0.0886
Loa Loa (eye worm) hypothetical protein 0.0086 0.1731 0.1731
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.1731 0.1731
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0086 0.1731 0.1731
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.0166 0.3582 0.3582
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.1731 0.1731
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0086 0.1731 0.5
Loa Loa (eye worm) serotonin transporter b 0.0086 0.1731 0.1731
Echinococcus granulosus sodium and chloride dependent glycine 0.0443 1 1
Echinococcus multilocularis serotonin transporter 0.0086 0.1731 0.1731
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.0654 0.0654
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0443 1 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.0146 0.3122 0.3122

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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