Detailed information for compound 1838102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.307 | Formula: C17H14F3N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ncn2c1[C@@H]1CCCN1C(=O)c1c2cccc1)OCC(F)(F)F
  • InChi: 1S/C17H14F3N3O3/c18-17(19,20)8-26-16(25)13-14-12-6-3-7-22(12)15(24)10-4-1-2-5-11(10)23(14)9-21-13/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1
  • InChiKey: CRYMDEDOGKKRIT-LBPRGKRZSA-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 gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL No references
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL No references
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni coup transcription factor 0.0563 0.3285 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0563 0.3285 0.3285
Schistosoma mansoni RAR-like nuclear receptor 0.0563 0.3285 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0563 0.3285 0.3285
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0563 0.3285 0.5239
Brugia malayi Nuclear hormone receptor-like 1 0.0563 0.3285 0.3285
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0563 0.3285 0.5239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0563 0.3285 0.3285
Schistosoma mansoni retinoic acid receptor RXR 0.0563 0.3285 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0844 0.6271 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0563 0.3285 0.3285
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0563 0.3285 0.3285
Brugia malayi steroid hormone receptor 0.1152 0.9556 0.9556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0563 0.3285 0.3285
Echinococcus multilocularis thyroid hormone receptor alpha 0.0563 0.3285 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0563 0.3285 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0563 0.3285 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0309 0.058 0.1766
Loa Loa (eye worm) steroid hormone receptor 0.1152 0.9556 0.9556
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0563 0.3285 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0563 0.3285 1
Loa Loa (eye worm) hypothetical protein 0.0309 0.058 0.058
Onchocerca volvulus 0.0563 0.3285 0.3285
Brugia malayi nuclear hormone receptor 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0563 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0563 0.3285 0.3285
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0563 0.3285 0.5239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0563 0.3285 0.3285
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0563 0.3285 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0563 0.3285 1
Echinococcus granulosus FTZ F1 alpha 0.0563 0.3285 0.5239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0563 0.3285 0.3285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0563 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0309 0.058 0.058
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0309 0.058 0.0925
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0563 0.3285 0.3285
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0563 0.3285 0.3285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0563 0.3285 0.3285
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0563 0.3285 0.5239
Loa Loa (eye worm) hypothetical protein 0.0416 0.1716 0.1716
Brugia malayi Steroid receptor seven-up type 2 0.0563 0.3285 0.3285
Onchocerca volvulus Protein ultraspiracle homolog 0.0563 0.3285 0.3285
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0563 0.3285 0.5239
Schistosoma mansoni thyroid hormone receptor 0.0563 0.3285 1
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Schistosoma mansoni nuclear hormone receptor 0.0563 0.3285 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0563 0.3285 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0563 0.3285 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0563 0.3285 0.3285
Brugia malayi hypothetical protein 0.0309 0.058 0.058
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0309 0.058 0.1766
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0309 0.058 0.058
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0563 0.3285 1
Brugia malayi Nuclear hormone receptor-like 1 0.0309 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor-like 1 0.0309 0.058 0.058
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0309 0.058 0.1766
Loa Loa (eye worm) hypothetical protein 0.0309 0.058 0.058
Schistosoma mansoni thyroid hormone receptor 0.0563 0.3285 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0563 0.3285 0.3285
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0563 0.3285 0.5239
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0563 0.3285 1
Echinococcus granulosus ecdysone induced protein 78C 0.0563 0.3285 0.5239
Brugia malayi nuclear receptor NHR-88 0.0563 0.3285 0.3285
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0309 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0563 0.3285 1
Echinococcus multilocularis FTZ F1 alpha 0.0563 0.3285 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0563 0.3285 0.5239
Brugia malayi hypothetical protein 0.0309 0.058 0.058
Brugia malayi photoreceptor-specific nuclear receptor 0.0563 0.3285 0.3285
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0563 0.3285 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0563 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0563 0.3285 0.3285
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0563 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0309 0.058 0.058
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0563 0.3285 0.3285
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0563 0.3285 1
Brugia malayi nuclear receptor RXR 0.0309 0.058 0.058
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0563 0.3285 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.3 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 13 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 34 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 34 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) > 333 nM Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) > 333 nM Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting 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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