Detailed information for compound 1525537

Basic information

Technical information
  • TDR Targets ID: 1525537
  • Name: [[amino-[2-methyl-5-(trifluoromethyl)-1,3-oxa zol-4-yl]methylidene]amino] 3-chlorobenzoate
  • MW: 347.677 | Formula: C13H9ClF3N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)ONC(=N)c1nc(oc1C(F)(F)F)C
  • InChi: 1S/C13H9ClF3N3O3/c1-6-19-9(10(22-6)13(15,16)17)11(18)20-23-12(21)7-3-2-4-8(14)5-7/h2-5H,1H3,(H2,18,20)
  • InChiKey: FEYAYFUGSRBYHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [[amino-[2-methyl-5-(trifluoromethyl)oxazol-4-yl]methylene]amino] 3-chlorobenzoate
  • 3-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)-4-oxazolyl]methylene]amino] ester
  • 3-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)oxazol-4-yl]methylene]amino] ester
  • N'-[(3-chlorobenzoyl)oxy]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboximidamide
  • SMR000460129
  • MLS000861345

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Conserved 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical 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 ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, 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
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus bromodomain adjacent to zinc finger domain 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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 0.1192 0.3541
Schistosoma mansoni tar DNA-binding protein 0.0076 0.287 0.287
Brugia malayi RNA binding protein 0.0076 0.287 0.7673
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911
Loa Loa (eye worm) TAR-binding protein 0.0076 0.287 0.8527
Schistosoma mansoni tar DNA-binding protein 0.0076 0.287 0.287
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911
Brugia malayi Bromodomain containing protein 0.0091 0.3653 1
Brugia malayi TAR-binding protein 0.0076 0.287 0.7673
Loa Loa (eye worm) hypothetical protein 0.0049 0.1351 0.4014
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0128 0.0128
Brugia malayi Bromodomain containing protein 0.0046 0.1187 0.2673
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.287 0.2777
Loa Loa (eye worm) RNA binding protein 0.0076 0.287 0.8527
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.287 0.8527
Schistosoma mansoni tar DNA-binding protein 0.0076 0.287 0.287
Loa Loa (eye worm) hypothetical protein 0.0085 0.3366 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1479 0.4395
Schistosoma mansoni tar DNA-binding protein 0.0076 0.287 0.287
Schistosoma mansoni bromodomain containing protein 0.0076 0.2866 0.2866
Schistosoma mansoni tar DNA-binding protein 0.0076 0.287 0.287
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.287 0.7673
Echinococcus multilocularis tar DNA binding protein 0.0076 0.287 0.2777

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 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) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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