Detailed information for compound 1454274

Basic information

Technical information
  • TDR Targets ID: 1454274
  • Name: ST5091319
  • MW: 405.493 | Formula: C23H27N5O2
  • H donors: 1 H acceptors: 2 LogP: 2.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c(n(c1=N)C1CCCCC1)nc1n(c2=O)cccc1)NC1CCCC1
  • InChi: 1S/C23H27N5O2/c24-20-17(22(29)25-15-8-4-5-9-15)14-18-21(28(20)16-10-2-1-3-11-16)26-19-12-6-7-13-27(19)23(18)30/h6-7,12-16,24H,1-5,8-11H2,(H,25,29)
  • InChiKey: HSZQDZSTRYKMPZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • BAS 04995931

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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
Trypanosoma cruzi hexokinase, putative 0.0671 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.1021 0.1021
Trypanosoma brucei hexokinase, putative 0.0671 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0671 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.2507 0.2507
Onchocerca volvulus 0.0671 1 1
Brugia malayi hexokinase type II 0.0213 0.2507 0.2507
Echinococcus multilocularis hexokinase type 2 0.0671 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.5695 0.5206
Echinococcus multilocularis hexokinase 0.0671 1 1
Brugia malayi hypothetical protein 0.0182 0.2002 0.2002
Loa Loa (eye worm) hexokinase 0.0208 0.2414 0.2414
Leishmania major hexokinase, putative 0.0671 1 0.5
Brugia malayi Hexokinase family protein 0.0208 0.2414 0.2414
Loa Loa (eye worm) hypothetical protein 0.0182 0.2002 0.2002
Plasmodium vivax hexokinase, putative 0.0671 1 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0123 0.1021 0.1021
Plasmodium falciparum hexokinase 0.0671 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0671 1 0.5
Brugia malayi Hexokinase family protein 0.0671 1 1
Onchocerca volvulus Hexokinase homolog 0.0421 0.5906 0.5441
Echinococcus multilocularis geminin 0.0205 0.2365 0.1496
Onchocerca volvulus 0.0671 1 1
Echinococcus granulosus hexokinase 0.0671 1 1
Echinococcus granulosus tumor protein p63 0.0408 0.5695 0.5206
Echinococcus granulosus hexokinase 0.0671 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.2507 0.2507
Onchocerca volvulus 0.0421 0.5906 0.5441
Brugia malayi Hexokinase family protein 0.0421 0.5906 0.5906
Onchocerca volvulus 0.0671 1 1
Echinococcus multilocularis hexokinase 0.0671 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1021 0.1021
Entamoeba histolytica hexokinase 1 0.0671 1 0.5
Onchocerca volvulus 0.0182 0.2002 0.1092
Loa Loa (eye worm) hypothetical protein 0.0458 0.6507 0.6507
Schistosoma mansoni hypothetical protein 0.0205 0.2365 0.1496
Echinococcus granulosus hexokinase 0.0671 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0123 0.1021 0.1021
Loa Loa (eye worm) hexokinase 0.0671 1 1
Treponema pallidum hexokinase (hxk) 0.0671 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.1021 0.1021
Brugia malayi Cation transporter family protein 0.0123 0.1021 0.1021
Loa Loa (eye worm) hexokinase 0.0421 0.5906 0.5906
Echinococcus granulosus hexokinase type 2 0.0671 1 1
Echinococcus multilocularis hexokinase 0.0671 1 1
Entamoeba histolytica hexokinase 2 0.0671 1 0.5
Leishmania major hexokinase, putative 0.0671 1 0.5
Loa Loa (eye worm) hexokinase 0.0671 1 1
Toxoplasma gondii hexokinase 0.0671 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.2365 0.1496
Schistosoma mansoni hexokinase 0.0671 1 1
Trypanosoma brucei hexokinase 0.0671 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0612 0.0612
Echinococcus granulosus geminin 0.0205 0.2365 0.1496
Trypanosoma brucei hexokinase 0.0671 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Max_Activity_Concent (functional) 6 uM PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 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) 4.6109 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.