Detailed information for compound 916962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.452 | Formula: C23H23FN4O4
  • H donors: 3 H acceptors: 5 LogP: 2.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1c(O)c2ncc(cc2n(c1=O)CC(=O)NCC1CC1)Cc1ccc(cc1)F
  • InChi: 1S/C23H23FN4O4/c1-25-22(31)19-21(30)20-17(28(23(19)32)12-18(29)26-10-14-2-3-14)9-15(11-27-20)8-13-4-6-16(24)7-5-13/h4-7,9,11,14,30H,2-3,8,10,12H2,1H3,(H,25,31)(H,26,29)
  • InChiKey: MKCHMXVGTNOVJH-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
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0359 1 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0359 1 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0359 1 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0338 0.9089 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0188 0.2713 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0359 1 1
Toxoplasma gondii IMP dehydrogenas 0.0359 1 0.5
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0359 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0149 0.1034 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0359 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0359 1 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0338 0.9089 0.8869
Leishmania major guanosine monophosphate reductase 0.0359 1 0.5
Trypanosoma cruzi GMP reductase 0.0359 1 0.5
Trypanosoma brucei GMP reductase 0.0359 1 1
Trypanosoma cruzi GMP reductase 0.0359 1 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0359 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0359 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0359 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0338 0.9089 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0359 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0359 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0359 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of recombinant HIV-1 integrase by strand-transfer assay ChEMBL. 24908608

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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