Detailed information for compound 816979

Basic information

Technical information
  • TDR Targets ID: 816979
  • Name: 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo- 2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-mo rpholin-4-ylpropyl)butanamide
  • MW: 512.483 | Formula: C21H26BrN3O3S2
  • H donors: 1 H acceptors: 2 LogP: 3.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCCCN1CCOCC1)CCCN1C(=S)S/C(=C\c2cccc(c2)Br)/C1=O
  • InChi: 1S/C21H26BrN3O3S2/c22-17-5-1-4-16(14-17)15-18-20(27)25(21(29)30-18)9-2-6-19(26)23-7-3-8-24-10-12-28-13-11-24/h1,4-5,14-15H,2-3,6-13H2,(H,23,26)/b18-15-
  • InChiKey: WLHFRJZVUFSBNH-SDXDJHTJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide
  • 4-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)butanamide
  • 4-[5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)butanamide
  • 4-[5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(3-morpholinopropyl)butanamide
  • 4-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(3-morpholinopropyl)butanamide
  • 4-[5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)butyramide
  • 4-[(5Z)-5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)butyramide
  • CBMicro_008399
  • ChemDivAM_000225
  • ChemDiv1_004720
  • BIM-0008553.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1407 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.566 0.4979
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Entamoeba histolytica hypothetical protein 0.0043 0.3266 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0592
Leishmania major hypothetical protein, conserved 0.003 0.1407 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.2673
Loa Loa (eye worm) hypothetical protein 0.003 0.1407 0.1519
Schistosoma mansoni hypothetical protein 0.0043 0.3266 0.4094
Loa Loa (eye worm) hypothetical protein 0.006 0.566 0.6111
Schistosoma mansoni hypothetical protein 0.0041 0.2938 0.3683
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3266 0.4094
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1407 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.3266 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1407 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.566 0.4979
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1407 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2938 0.3172
Brugia malayi hypothetical protein 0.0043 0.3266 0.2209
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2938 0.183
Brugia malayi hypothetical protein 0.003 0.1407 0.0059
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3266 0.4437
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1407 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.566 0.6111
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1407 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0592
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1287
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Entamoeba histolytica hypothetical protein 0.0043 0.3266 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1287
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1407 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.3266 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3266 0.4437

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.779 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 14.727 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 133.3 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compounds Cytotoxic to RAS-Dependent BJ-TERT-LT-ST Fibroblast. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1554, AID1674] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2944 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) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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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