Detailed information for compound 1270424

Basic information

Technical information
  • TDR Targets ID: 1270424
  • Name: 3-(4-bromophenyl)-1-[4-[(4-ethyl-4,5-dihydro- 1,3-thiazol-2-yl)amino]phenyl]prop-2-en-1-one
  • MW: 415.347 | Formula: C20H19BrN2OS
  • H donors: 1 H acceptors: 1 LogP: 5.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CSC(=N1)Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
  • InChi: 1S/C20H19BrN2OS/c1-2-17-13-25-20(22-17)23-18-10-6-15(7-11-18)19(24)12-5-14-3-8-16(21)9-4-14/h3-12,17H,2,13H2,1H3,(H,22,23)/b12-5+
  • InChiKey: STTCHIFAKPRKIP-LFYBBSHMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-(4-bromophenyl)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]prop-2-en-1-one
  • 3-(4-bromophenyl)-1-[4-[(4-ethyl-4,5-dihydrothiazol-2-yl)amino]phenyl]prop-2-en-1-one
  • (E)-3-(4-bromophenyl)-1-[4-[(4-ethyl-4,5-dihydrothiazol-2-yl)amino]phenyl]prop-2-en-1-one
  • T0511-5085
  • MLS000391411
  • SMR000260447

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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 %
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 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0058 0.1128 0.1128
Echinococcus multilocularis geminin 0.0205 0.534 0.534
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0367 1 0.5
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.016 0.4057 0.5
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0367 1 0.5
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0367 1 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.7668 0.7668
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.0367 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1184 0.1184
Schistosoma mansoni hypothetical protein 0.0041 0.0636 0.0636
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0367 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1184 0.1184
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.7668 0.7668
Onchocerca volvulus 0.0058 0.1128 0.5
Mycobacterium ulcerans hypothetical protein 0.016 0.4057 0.5
Brugia malayi hypothetical protein 0.0286 0.7668 0.7668
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0367 1 0.5
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0367 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0286 0.7668 0.7668
Schistosoma mansoni hypothetical protein 0.0205 0.534 0.534
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1128 0.1128
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1184 0.1184
Echinococcus granulosus geminin 0.0205 0.534 0.534
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0636 0.0636
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0367 1 0.5
Echinococcus multilocularis 0.0367 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.534 0.534
Schistosoma mansoni survival motor neuron protein 0.0058 0.1128 0.1128
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0367 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0367 1 0.5
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0367 1 1
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0367 1 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.36 0.36
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0367 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.36 0.36
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.36 0.36
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1184 0.1184
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0367 1 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0367 1 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0367 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 12.5893 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 12.5893 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: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 15.8489 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) 16.3601 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) 16.5113 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 22.3872 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) 23.1093 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) = 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) 29.0929 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 (functional) 31.6228 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (binding) = 39.8107 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 199.5262 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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