Detailed information for compound 1529032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.366 | Formula: C19H20F6N2
  • H donors: 2 H acceptors: 0 LogP: 4.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@H](Cc1ccccc1)NCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C19H20F6N2/c20-18(21,22)15-8-14(9-16(11-15)19(23,24)25)6-7-27-17(12-26)10-13-4-2-1-3-5-13/h1-5,8-9,11,17,27H,6-7,10,12,26H2/t17-/m0/s1
  • InChiKey: LXMZGCTUXUTLEC-KRWDZBQOSA-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
Homo sapiens geminin, DNA replication inhibitor 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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hexokinase type II 0.0367 0.2977 0.2977
Leishmania major hexokinase, putative 0.1154 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0107 0.0662 0.5
Trypanosoma cruzi hexokinase, putative 0.1154 1 0.5
Onchocerca volvulus 0.1154 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0115 0.0729 0.0729
Schistosoma mansoni hexokinase 0.1154 1 1
Loa Loa (eye worm) hexokinase 0.0357 0.2889 0.2889
Echinococcus granulosus hexokinase 0.1154 1 1
Echinococcus multilocularis hexokinase 0.1154 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1528 0.1528
Brugia malayi Hexokinase family protein 0.1154 1 1
Trypanosoma brucei hexokinase, putative 0.1154 1 0.5
Loa Loa (eye worm) hexokinase 0.0724 0.6163 0.6163
Echinococcus granulosus geminin 0.0205 0.1528 0.1528
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0107 0.0662 0.5
Treponema pallidum hexokinase (hxk) 0.1154 1 0.5
Echinococcus granulosus hexokinase type 2 0.1154 1 1
Loa Loa (eye worm) hexokinase 0.1154 1 1
Trypanosoma brucei hexokinase 0.1154 1 0.5
Onchocerca volvulus 0.1154 1 1
Plasmodium falciparum hexokinase 0.1154 1 0.5
Leishmania major hexokinase, putative 0.1154 1 0.5
Plasmodium vivax hexokinase, putative 0.1154 1 0.5
Echinococcus granulosus hexokinase 0.1154 1 1
Loa Loa (eye worm) hypothetical protein 0.0367 0.2977 0.2977
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0115 0.0729 0.0729
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0115 0.0729 0.0729
Loa Loa (eye worm) hexokinase 0.1154 1 1
Echinococcus multilocularis geminin 0.0205 0.1528 0.1528
Loa Loa (eye worm) hypothetical protein 0.01 0.0594 0.0594
Echinococcus multilocularis hexokinase 0.1154 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0115 0.0729 0.0729
Schistosoma mansoni voltage-gated potassium channel 0.0126 0.0824 0.0824
Trypanosoma cruzi hexokinase, putative 0.1154 1 0.5
Entamoeba histolytica hexokinase 1 0.1154 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0126 0.0824 0.0824
Echinococcus multilocularis hexokinase type 2 0.1154 1 1
Trypanosoma brucei hexokinase 0.1154 1 0.5
Brugia malayi Hexokinase family protein 0.0357 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0367 0.2977 0.2977
Toxoplasma gondii hexokinase 0.1154 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1528 0.1528
Loa Loa (eye worm) hypothetical protein 0.0787 0.6726 0.6726
Entamoeba histolytica hexokinase 2 0.1154 1 0.5
Onchocerca volvulus 0.1154 1 1
Loa Loa (eye worm) hexokinase type II 0.1154 1 1
Brugia malayi Hexokinase family protein 0.0724 0.6163 0.6163
Echinococcus granulosus hexokinase 0.1154 1 1
Echinococcus multilocularis hexokinase 0.1154 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 2.5929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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