Detailed information for compound 1262216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.423 | Formula: C21H23F2N3O2
  • H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2)F
  • InChi: 1S/C21H23F2N3O2/c1-25-19(15-6-2-3-7-18(15)24-25)21(28)26-10-4-5-13(12-26)20(27)16-11-14(22)8-9-17(16)23/h8-9,11,13H,2-7,10,12H2,1H3
  • InChiKey: ZCHYGNVGPDYRDQ-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
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ribokinase, putative 0.0318 0.0468 1
Entamoeba histolytica kinase, PfkB family 0.0318 0.0468 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.0318 0.0468 0.5
Brugia malayi Ribokinase 0.0318 0.0468 0.0468
Leishmania major putative PfkB family sugar kinase 0.0318 0.0468 0.0468
Onchocerca volvulus 0.0318 0.0468 0.0534
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0196 0 0.5
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0318 0.0468 0.5
Schistosoma mansoni adenosine kinase 0.2789 1 1
Onchocerca volvulus 0.2472 0.8774 1
Onchocerca volvulus Ribokinase homolog 0.0318 0.0468 0.0534
Echinococcus granulosus adenosine kinase 0.2789 1 1
Mycobacterium tuberculosis Adenosine kinase 0.0318 0.0468 0.5
Toxoplasma gondii kinase, pfkB family protein 0.2789 1 1
Schistosoma mansoni adenosine kinase 0.2789 1 1
Trypanosoma cruzi adenosine kinase, putative 0.2789 1 1
Loa Loa (eye worm) hypothetical protein 0.2789 1 1
Trypanosoma cruzi adenosine kinase, putative 0.2789 1 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0318 0.0468 0.5
Leishmania major ribokinase, putative 0.0318 0.0468 0.0468
Brugia malayi hypothetical protein 0.0318 0.0468 0.0468
Mycobacterium leprae Probable adenosine kinase adk 0.0318 0.0468 0.5
Leishmania major tagatose-6-phosphate kinase-like protein 0.0318 0.0468 0.0468
Schistosoma mansoni hypothetical protein 0.1743 0.5966 0.5966
Leishmania major adenosine kinase-like protein 0.0318 0.0468 0.0468
Trypanosoma brucei unspecified product 0.0236 0.0152 0.0152
Treponema pallidum ribonuclease H (rnhA) 0.0196 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.2789 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0318 0.0468 1
Leishmania major adenosine kinase, putative 0.2789 1 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0318 0.0468 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0318 0.0468 0.0468
Leishmania major adenosine kinase-like protein 0.0318 0.0468 0.0468
Trypanosoma brucei ribokinase, putative 0.0318 0.0468 0.0468
Echinococcus granulosus ribokinase 0.0318 0.0468 0.0468
Giardia lamblia Ribokinase 0.0318 0.0468 1
Schistosoma mansoni ribokinase 0.0318 0.0468 0.0468
Trypanosoma brucei ribokinase, putative 0.0318 0.0468 0.0468
Trichomonas vaginalis ribokinase, putative 0.0318 0.0468 1
Onchocerca volvulus Putative pyridoxal kinase 0.0318 0.0468 0.0534
Entamoeba histolytica ribokinase, putative 0.0318 0.0468 0.5
Trichomonas vaginalis ribokinase, putative 0.0318 0.0468 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0318 0.0468 0.0468
Trypanosoma cruzi adenosine kinase, putative 0.0318 0.0468 0.0468
Trypanosoma brucei hypothetical protein, conserved 0.0236 0.0152 0.0152
Echinococcus multilocularis ribokinase 0.0318 0.0468 0.0468
Trypanosoma brucei ingi protein (ORF1) 0.0236 0.0152 0.0152
Trypanosoma brucei RNA helicase, putative 0.1743 0.5966 0.5966
Trypanosoma cruzi adenosine kinase, putative 0.0318 0.0468 0.0468
Entamoeba histolytica fructokinase, putative 0.0318 0.0468 0.5
Trypanosoma brucei adenosine kinase, putative 0.2789 1 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0318 0.0468 0.5
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0318 0.0468 0.0468
Trypanosoma brucei ingi protein (ORF1) 0.0236 0.0152 0.0152
Leishmania major tagatose-6-phosphate kinase-like protein 0.0318 0.0468 0.0468
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0318 0.0468 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0236 0.0152 0.0152
Echinococcus multilocularis adenosine kinase 0.2789 1 1
Trypanosoma cruzi ribokinase, putative 0.0318 0.0468 0.0468

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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