Detailed information for compound 1964860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.405 | Formula: C20H21FN4O2
  • H donors: 2 H acceptors: 3 LogP: 3.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1ccc(nc1)NCc1c(C)onc1c1ccc(cc1)F)C
  • InChi: 1S/C20H21FN4O2/c1-12(2)24-20(26)15-6-9-18(22-10-15)23-11-17-13(3)27-25-19(17)14-4-7-16(21)8-5-14/h4-10,12H,11H2,1-3H3,(H,22,23)(H,24,26)
  • InChiKey: KKXFVUZLEPUQCF-UHFFFAOYSA-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 gamma-aminobutyric acid (GABA) A receptor, alpha 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, alpha 5 462 aa 447 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.008 0.1418 1
Mycobacterium ulcerans carboxylesterase, LipT 0.008 0.1418 0.5
Schistosoma mansoni gliotactin 0.008 0.1418 0.1418
Onchocerca volvulus 0.008 0.1418 1
Schistosoma mansoni BC026374 protein (S09 family) 0.008 0.1418 0.1418
Echinococcus granulosus carboxylesterase 5A 0.0476 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.008 0.1418 0.5
Onchocerca volvulus 0.008 0.1418 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.1418 0.1418
Echinococcus granulosus family S9 non peptidase ue S09 family 0.008 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Echinococcus multilocularis neuroligin 0.008 0.1418 0.1418
Echinococcus multilocularis carboxylesterase 5A 0.0476 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.008 0.1418 0.5
Echinococcus granulosus BC026374 protein S09 family 0.008 0.1418 0.1418
Echinococcus multilocularis para nitrobenzyl esterase 0.008 0.1418 0.1418
Mycobacterium tuberculosis Carboxylesterase LipT 0.008 0.1418 0.5
Brugia malayi Carboxylesterase family protein 0.008 0.1418 0.1418
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0476 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.008 0.1418 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.008 0.1418 0.1418
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.1418 0.1418
Onchocerca volvulus 0.008 0.1418 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.008 0.1418 0.1418
Schistosoma mansoni acetylcholinesterase 0.008 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Echinococcus granulosus para nitrobenzyl esterase 0.008 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.0476 1 1
Onchocerca volvulus 0.008 0.1418 1
Loa Loa (eye worm) carboxylesterase 0.008 0.1418 0.1418
Loa Loa (eye worm) carboxylesterase 0.008 0.1418 0.1418
Loa Loa (eye worm) carboxylesterase 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Echinococcus granulosus neuroligin 0.008 0.1418 0.1418
Brugia malayi Carboxylesterase family protein 0.008 0.1418 0.1418
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.008 0.1418 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Echinococcus granulosus acetylcholinesterase 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Echinococcus multilocularis acetylcholinesterase 0.0476 1 1
Brugia malayi Carboxylesterase family protein 0.008 0.1418 0.1418
Brugia malayi hypothetical protein 0.008 0.1418 0.1418
Schistosoma mansoni neuroligin 3 (S09 family) 0.008 0.1418 0.1418
Echinococcus multilocularis acetylcholinesterase 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Brugia malayi Carboxylesterase family protein 0.008 0.1418 0.1418
Loa Loa (eye worm) acetylcholinesterase 1 0.0476 1 1
Brugia malayi Carboxylesterase family protein 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.0476 1 1
Echinococcus granulosus acetylcholinesterase 0.0476 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.7 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for a1, a2, a3 subunits and 0.5 nM for a5 subunits and the test compound in the range of 10-10-3x10-6 M. Nonspecific binding was defined by 10-5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected 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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