Detailed information for compound 1823396

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.469 | Formula: C23H25FN4O
  • H donors: 0 H acceptors: 3 LogP: 3.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)Cc1c(nn2c1nc(C)cc2C)c1ccc(cc1)C#CCF)CC
  • InChi: 1S/C23H25FN4O/c1-5-27(6-2)21(29)15-20-22(19-11-9-18(10-12-19)8-7-13-24)26-28-17(4)14-16(3)25-23(20)28/h9-12,14H,5-6,13,15H2,1-4H3
  • InChiKey: DEJZWCOVFSCYDB-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
Rattus norvegicus Peripheral-type benzodiazepine receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus multilocularis translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Schistosoma mansoni peripheral-type benzodiazepine receptor Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Brugia malayi TspO/MBR family protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Mycobacterium ulcerans tryptophan-rich sensory protein Get druggable targets OG5_129542 All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus vacuolar h atpase Peripheral-type benzodiazepine receptor   169 aa 137 aa 25.5 %
Onchocerca volvulus Peripheral-type benzodiazepine receptor   169 aa 156 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum licC protein (licC) 0.0355 0.1247 0.5
Onchocerca volvulus 0.0322 0.1061 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.1061 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0322 0.1061 1
Echinococcus granulosus translocator protein 0.0322 0.1061 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.1061 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.1061 1
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0355 0.1247 0.0208
Trichomonas vaginalis CAMK family protein kinase 0.015 0.0113 0.5
Brugia malayi Protein kinase domain containing protein 0.015 0.0113 0.1065
Trichomonas vaginalis CAMK family protein kinase 0.015 0.0113 0.5
Brugia malayi TspO/MBR family protein 0.0322 0.1061 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.1938 1 1
Echinococcus multilocularis translocator protein 0.0322 0.1061 1
Onchocerca volvulus 0.0322 0.1061 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.1061 1
Giardia lamblia Kinase, TTK 0.015 0.0113 0.5
Onchocerca volvulus 0.0322 0.1061 1
Onchocerca volvulus 0.0322 0.1061 1
Mycobacterium ulcerans hypothetical protein 0.0355 0.1247 0.0208
Mycobacterium ulcerans hypothetical protein 0.0355 0.1247 0.0208
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0355 0.1247 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.1938 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.1938 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.54 nM Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates ChEMBL. 24560538

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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