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
Network
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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 |
|---|---|---|---|
| Human immunodeficiency virus 1 | Aberrant vpr protein | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | 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 | vitamin D (1,25- dihydroxyvitamin D3) receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | survival motor neuron protein 1 | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| Brugia malayi | hypothetical protein | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| 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 |
| 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 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| 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 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
| Brugia malayi | steroid hormone receptor | vitamin D (1,25- dihydroxyvitamin D3) receptor | 427 aa | 416 aa | 24.5 % |
| 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.7668 | 0.7668 |
| Trypanosoma cruzi | prenyl protein specific carboxyl methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.534 | 0.534 |
| 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 |
| Loa Loa (eye worm) | protein-S isoprenylcysteine O-methyltransferase | 0.0367 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.534 | 0.534 |
| Trichomonas vaginalis | protein-S isoprenylcysteine O-methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.1128 | 0.1128 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.36 | 0.36 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0636 | 0.0636 |
| Entamoeba histolytica | prenyl cysteine carboxyl methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.1184 | 0.1184 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.1128 | 0.1128 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.36 | 0.36 |
| Trypanosoma brucei | prenyl protein specific carboxyl methyltransferase | 0.0367 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.1184 | 0.1184 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.1128 | 0.1128 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.7668 | 0.7668 |
| Echinococcus granulosus | geminin | 0.0205 | 0.534 | 0.534 |
| Giardia lamblia | Isoprenylcysteine carboxyl methyltransferase | 0.0367 | 1 | 0.5 |
| Plasmodium vivax | protein-S-isoprenylcysteine O-methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.1184 | 0.1184 |
| Entamoeba histolytica | prenyl cysteine carboxyl methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Plasmodium falciparum | protein-S-isoprenylcysteine O-methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.016 | 0.4057 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.1184 | 0.1184 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.534 | 0.534 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.36 | 0.36 |
| Leishmania major | prenyl protein specific carboxyl methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Toxoplasma gondii | isoprenylcysteine carboxyl methyltransferase (icmt) family protein | 0.0367 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.7668 | 0.7668 |
| Onchocerca volvulus | 0.0058 | 0.1128 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0636 | 0.0636 |
| Mycobacterium tuberculosis | Conserved hypothetical membrane protein | 0.016 | 0.4057 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0636 | 0.0636 |
| Echinococcus multilocularis | 0.0367 | 1 | 1 | |
| Trichomonas vaginalis | protein-S isoprenylcysteine O-methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Trichomonas vaginalis | protein-S isoprenylcysteine O-methyltransferase, putative | 0.0367 | 1 | 0.5 |
| Echinococcus granulosus | protein S isoprenylcysteine O methyltransferase | 0.0367 | 1 | 1 |
| Schistosoma mansoni | protein-s-isoprenylcysteine o-methyltransferase | 0.0367 | 1 | 1 |
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 |
|---|---|---|---|
| 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.
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
- ChEMBL: CHEMBL1373727
Bibliographic References
No literature references available for this target.
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