Detailed information for compound 1372389

Basic information

Technical information
  • TDR Targets ID: 1372389
  • Name: N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phen ylquinolin-2-yl)sulfanyl-N-propylacetamide
  • MW: 484.631 | Formula: C25H28N2O4S2
  • H donors: 0 H acceptors: 4 LogP: 4.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C1CCS(=O)(=O)C1)C(=O)CSc1nc2cc(OC)ccc2c(c1)c1ccccc1
  • InChi: 1S/C25H28N2O4S2/c1-3-12-27(19-11-13-33(29,30)17-19)25(28)16-32-24-15-22(18-7-5-4-6-8-18)21-10-9-20(31-2)14-23(21)26-24/h4-10,14-15,19H,3,11-13,16-17H2,1-2H3
  • InChiKey: IJFMSVGWGKOVOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,1-dioxothiolan-3-yl)-2-[(7-methoxy-4-phenyl-2-quinolyl)sulfanyl]-N-propyl-acetamide
  • N-(1,1-dioxo-3-thiolanyl)-2-[(7-methoxy-4-phenyl-2-quinolyl)thio]-N-propylacetamide
  • N-(1,1-diketothiolan-3-yl)-2-[(7-methoxy-4-phenyl-2-quinolyl)thio]-N-propyl-acetamide
  • N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenyl-quinolin-2-yl)sulfanyl-N-propyl-ethanamide
  • T5250468
  • MLS000390607
  • SMR000259646

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0329 0.7363 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0361 1 1
Leishmania major farnesyltransferase beta subunit 0.0329 0.7363 1
Entamoeba histolytica Ras family GTPase 0.0336 0.7974 1
Entamoeba histolytica ras-1, putative 0.0336 0.7974 1
Trichomonas vaginalis rap1 and, putative 0.0336 0.7974 1
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0329 0.7363 0.5
Trichomonas vaginalis ral, putative 0.0336 0.7974 1
Entamoeba histolytica Ras family GTPase 0.0336 0.7974 1
Echinococcus multilocularis ras gtpase 0.0336 0.7974 1
Trichomonas vaginalis rheb, putative 0.0336 0.7974 1
Echinococcus granulosus ras gtpase 0.0336 0.7974 1
Loa Loa (eye worm) hypothetical protein 0.0336 0.7974 1
Trichomonas vaginalis dexras1, putative 0.0336 0.7974 1
Trypanosoma cruzi lanosterol synthase, putative 0.0361 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0329 0.7363 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0329 0.7363 1
Giardia lamblia Prenyltransferase 0.0329 0.7363 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0336 0.7974 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0336 0.7974 1
Brugia malayi Ras protein let-60 0.0336 0.7974 1
Loa Loa (eye worm) Ras protein let-60 0.0336 0.7974 1
Brugia malayi Ras-related protein R-Ras2 0.0336 0.7974 1
Trypanosoma brucei lanosterol synthase 0.0361 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 14.7157 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) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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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