Detailed information for compound 1528914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.533 | Formula: C24H33F2N3O4
  • H donors: 1 H acceptors: 3 LogP: 4.67 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C1CCC2(CC1)NC(=O)N(C2=O)CC(=O)N(Cc1ccc(cc1)OC(F)F)C)(C)C
  • InChi: 1S/C24H33F2N3O4/c1-5-23(2,3)17-10-12-24(13-11-17)20(31)29(22(32)27-24)15-19(30)28(4)14-16-6-8-18(9-7-16)33-21(25)26/h6-9,17,21H,5,10-15H2,1-4H3,(H,27,32)
  • InChiKey: NPDDKSKOJBQUAZ-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 brahma associated protein 60 kDa 0.0131 0.534 1
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0131 0.534 1
Trichomonas vaginalis conserved hypothetical protein 0.0131 0.534 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) brahma associated protein 0.0131 0.534 1
Trypanosoma brucei hypothetical protein, conserved 0.0047 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0131 0.534 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0131 0.534 0.534
Echinococcus multilocularis SWI:SNF matrix associated 0.0131 0.534 0.534
Trypanosoma brucei hypothetical protein, conserved 0.0047 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0131 0.534 1
Chlamydia trachomatis SWIB complex protein 0.0131 0.534 0.5
Leishmania major hypothetical protein, conserved 0.0047 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0131 0.534 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0131 0.534 0.534
Loa Loa (eye worm) hypothetical protein 0.006 0.0861 0.1612
Onchocerca volvulus 0.0131 0.534 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0131 0.534 1
Leishmania major hypothetical protein, conserved 0.0047 0 0.5
Leishmania major hypothetical protein, conserved 0.0047 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0131 0.534 0.534
Schistosoma mansoni hypothetical protein 0.0131 0.534 0.534
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0047 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0047 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0131 0.534 0.534
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0131 0.534 0.534
Schistosoma mansoni hypothetical protein 0.0131 0.534 0.534
Schistosoma mansoni brg-1 associated factor 0.0131 0.534 0.534
Trypanosoma cruzi WLM domain containing protein, putative 0.0047 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0047 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0861 0.1612
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0131 0.534 0.5
Leishmania major hypothetical protein, conserved 0.0047 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0047 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0047 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0131 0.534 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0047 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0131 0.534 1
Leishmania major hypothetical protein, conserved 0.0047 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0047 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0131 0.534 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0861 0.1612
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0047 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0131 0.534 1
Echinococcus granulosus SWI:SNF matrix associated 0.0131 0.534 0.534
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0861 0.1612

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.1254 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) 14.581 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) 14.581 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) 18.526 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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