Detailed information for compound 1415030

Basic information

Technical information
  • TDR Targets ID: 1415030
  • Name: N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)-N-(thi ophen-2-ylmethyl)acetamide
  • MW: 328.452 | Formula: C17H16N2OS2
  • H donors: 0 H acceptors: 2 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(Cc1cccs1)C)Cc1csc(n1)c1ccccc1
  • InChi: 1S/C17H16N2OS2/c1-19(11-15-8-5-9-21-15)16(20)10-14-12-22-17(18-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
  • InChiKey: KDTJDZNPFZMFSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-methyl-2-(2-phenylthiazol-4-yl)-N-(2-thienylmethyl)acetamide
  • N-methyl-2-(2-phenyl-4-thiazolyl)-N-(2-thienylmethyl)acetamide
  • N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000807154
  • SMR000376208
  • ZINC03414599
  • T5566967

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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 breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA, U transporter 1 0.0099 0.0472 0.0472
Leishmania major hypothetical protein, conserved 0.0402 0.3456 0.3209
Mycobacterium ulcerans glutaminase 0.033 0.2746 0.5
Brugia malayi glutaminase DH11.1 0.033 0.2746 0.2746
Echinococcus granulosus tm gpcr rhodopsin 0.0507 0.4486 1
Echinococcus granulosus expressed conserved protein 0.0112 0.0597 0.1331
Echinococcus multilocularis snurportin 1 0.0372 0.3156 0.3455
Schistosoma mansoni hypothetical protein 0.0205 0.1512 0.479
Echinococcus multilocularis lamin b receptor 0.0088 0.0364 0.0399
Echinococcus granulosus geminin 0.0205 0.1512 0.337
Schistosoma mansoni hypothetical protein 0.0058 0.0071 0.0225
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0668 0.0731
Trypanosoma cruzi Emopamil binding protein, putative 0.0402 0.3456 0.3209
Echinococcus multilocularis geminin 0.0205 0.1512 0.1655
Loa Loa (eye worm) hypothetical protein 0.0119 0.0668 0.0668
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2308 0.5145
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.0897 0.0553
Schistosoma mansoni hypothetical protein 0.0372 0.3156 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0079 0.0273 0.5
Echinococcus granulosus snurportin 1 0.0372 0.3156 0.7035
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0402 0.3456 0.3209
Brugia malayi hypothetical protein 0.0286 0.2308 0.2308
Leishmania major lanosterol synthase, putative 0.0123 0.0706 0.0355
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0668 0.5
Brugia malayi hypothetical protein 0.015 0.0973 0.0973
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.3156 0.3156
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0668 0.0668
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0402 0.3456 0.3209
Schistosoma mansoni glutaminase 0.033 0.2746 0.8702
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0668 0.1489
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.117 0.2608
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9134 1
Trichomonas vaginalis glutaminase, putative 0.033 0.2746 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0686 0.2174
Loa Loa (eye worm) glutaminase 2 0.033 0.2746 0.2746
Trypanosoma brucei lanosterol synthase 0.0142 0.0897 0.0553
Loa Loa (eye worm) hypothetical protein 0.0286 0.2308 0.2308
Loa Loa (eye worm) hypothetical protein 0.015 0.0973 0.0973
Trypanosoma brucei C-8 sterol isomerase, putative 0.1067 1 1
Loa Loa (eye worm) glutaminase 0.033 0.2746 0.2746
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.117 0.1281
Echinococcus granulosus lamin b receptor 0.0088 0.0364 0.0812
Schistosoma mansoni hypothetical protein 0.0205 0.1512 0.479
Onchocerca volvulus 0.015 0.0973 0.2664
Loa Loa (eye worm) hypothetical protein 0.1067 1 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.0071 0.0078
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0545 0.4866 0.4866
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1067 1 1
Schistosoma mansoni Lamin B receptor (ERG24) 0.0088 0.0364 0.1154
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0507 0.4486 0.4911
Leishmania major C-8 sterol isomerase-like protein 0.1067 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0113 0.0113
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2308 0.2527
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.0897 0.0553
Schistosoma mansoni survival motor neuron protein 0.0058 0.0071 0.0225
Onchocerca volvulus 0.0402 0.3456 1
Echinococcus multilocularis expressed conserved protein 0.0112 0.0597 0.0654
Trypanosoma brucei Emopamil binding protein, putative 0.0402 0.3456 0.3209
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0402 0.3456 0.3209
Trypanosoma cruzi Emopamil binding protein, putative 0.0402 0.3456 0.3209

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.868 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activators of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1829 (Project Summary), 1814 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.1158 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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) 12.5893 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 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 (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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) 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

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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