Detailed information for compound 1604417

Basic information

Technical information
  • TDR Targets ID: 1604417
  • Name: 4-(1,3-benzothiazol-2-yl)-1-[3-(trifluorometh yl)phenyl]piperidine-2,3,5,6-tetrone
  • MW: 418.346 | Formula: C19H9F3N2O4S
  • H donors: 0 H acceptors: 5 LogP: 3.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2cccc(c2)C(F)(F)F)C(=O)C(=O)C(C1=O)c1nc2c(s1)cccc2
  • InChi: 1S/C19H9F3N2O4S/c20-19(21,22)9-4-3-5-10(8-9)24-17(27)14(25)13(15(26)18(24)28)16-23-11-6-1-2-7-12(11)29-16/h1-8,13H
  • InChiKey: JVKDNDNHACUQKN-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-2,3,5,6-diquinone
  • NCI60_011837
  • 4-(1,3-Benzothiazol-2-yl)-1-(3-(trifluoromethyl)phenyl)-2,3,5,6-piperidinetetrone
  • AIDS-135580
  • AIDS135580
  • NSC635525

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0637 0.9918 0.9895
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0241 0.2164 0.2182
Schistosoma mansoni cell polarity protein 0.0241 0.2164 0.2182
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0637 0.9916 1
Schistosoma mansoni notch 0.0241 0.2164 0.2182
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Schistosoma mansoni septate junction protein 0.0241 0.2164 0.2182
Toxoplasma gondii calcium binding egf domain-containing protein 0.0632 0.9833 1
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Schistosoma mansoni egf-like domain protein 0.0632 0.9833 0.9915
Brugia malayi Fibulin-1 precursor 0.0632 0.9833 0.9894
Brugia malayi Muscle positioning protein 4 0.0264 0.2617 0.0584
Schistosoma mansoni slit 0.0241 0.2164 0.2182
Echinococcus multilocularis fibrillin 1 0.0632 0.9833 0.9891
Toxoplasma gondii calcium binding egf domain-containing protein 0.0632 0.9833 1
Giardia lamblia High cysteine protein 0.0241 0.2164 0.5
Echinococcus granulosus laminin 0.0632 0.9833 0.9891
Brugia malayi Calcium binding EGF domain containing protein 0.0246 0.2249 0.0109
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0135 0.0082 0.0083
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0632 0.9833 0.9787
Echinococcus multilocularis laminin 0.0632 0.9833 0.9891
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Loa Loa (eye worm) hypothetical protein 0.0246 0.2249 0.0108
Schistosoma mansoni laminin gamma-3 chain 0.0241 0.2164 0.2182
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Loa Loa (eye worm) hypothetical protein 0.0632 0.9833 0.9787
Schistosoma mansoni hypothetical protein 0.0241 0.2164 0.2182
Schistosoma mansoni notch 0.0241 0.2164 0.2182
Onchocerca volvulus Arrow homolog 0.0637 0.9916 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0637 0.9916 0.9892
Loa Loa (eye worm) hypothetical protein 0.0637 0.9918 0.9895
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0637 0.9918 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.2617 0.0578
Onchocerca volvulus Putative cubilin 0.0246 0.2249 0.0109
Echinococcus granulosus Tolloid protein 1 0.0637 0.9918 1
Echinococcus multilocularis Tolloid protein 1 0.0637 0.9918 1
Schistosoma mansoni notch 0.0241 0.2164 0.2182
Loa Loa (eye worm) hypothetical protein 0.0637 0.9916 0.9892
Loa Loa (eye worm) hypothetical protein 0.0632 0.9833 0.9787
Schistosoma mansoni notch 0.0241 0.2164 0.2182
Schistosoma mansoni notch 0.0241 0.2164 0.2182
Onchocerca volvulus 0.0264 0.2617 0.0584
Brugia malayi Calcium binding EGF domain containing protein 0.0632 0.9833 0.9894
Schistosoma mansoni notch 0.0241 0.2164 0.2182

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.497 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.291 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.224 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.186 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.167 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.098 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.03 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) 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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