Detailed information for compound 1615789

Basic information

Technical information
  • TDR Targets ID: 1615789
  • Name: N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyim inomethyl]phenyl]thiophene-3-carbothioamide
  • MW: 352.902 | Formula: C16H17ClN2OS2
  • H donors: 1 H acceptors: 0 LogP: 4.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1cscc1
  • InChi: 1S/C16H17ClN2OS2/c1-16(2,3)20-18-9-12-8-13(4-5-14(12)17)19-15(21)11-6-7-22-10-11/h4-10H,1-3H3,(H,19,21)/b18-9+
  • InChiKey: JPZLUFUAACOGIT-GIJQJNRQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-chloro-3-[(2-methylpropan-2-yl)oxyiminomethyl]phenyl]thiophene-3-carbothioamide
  • N-[3-[(E)-tert-butoxyiminomethyl]-4-chloro-phenyl]thiophene-3-carbothioamide
  • N-[3-(tert-butoxyiminomethyl)-4-chloro-phenyl]thiophene-3-carbothioamide
  • N-[3-[(E)-tert-butoxyiminomethyl]-4-chlorophenyl]-3-thiophenecarbothioamide
  • N-[3-(tert-butoxyiminomethyl)-4-chlorophenyl]-3-thiophenecarbothioamide
  • UC939
  • NCI60_023998
  • NSC668856
  • AIDS-030720
  • AIDS030720
  • Thiophene-3-carbothioic acid, [3-(tert-butoxyimino-methyl)-4-chloro-phenyl]-amide

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) hypothetical protein 0.0149 0.3353 0.3353
Trichomonas vaginalis conserved hypothetical protein 0.0213 0.4939 1
Echinococcus multilocularis muscleblind protein 1 0.0149 0.3353 0.3353
Loa Loa (eye worm) hypothetical protein 0.0149 0.3353 0.3353
Onchocerca volvulus 0.0088 0.1846 0.9087
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1238 0.1238
Echinococcus granulosus intermediate filament protein 0.0027 0.0343 0.0343
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0343 0.0343
Brugia malayi Trypsin family protein 0.0094 0.1997 0.1969
Onchocerca volvulus 0.0094 0.1997 1
Brugia malayi Muscleblind-like protein 0.0149 0.3353 0.333
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0094 0.1997 0.3574
Echinococcus multilocularis lamin dm0 0.0027 0.0343 0.0343
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1238 0.1207
Loa Loa (eye worm) hypothetical protein 0.0027 0.0343 0.0343
Loa Loa (eye worm) RNA binding protein 0.0063 0.1238 0.1238
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0565 0.0479
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0565 0.0565
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0343 0.0309
Echinococcus granulosus muscleblind protein 0.0149 0.3353 0.3353
Schistosoma mansoni hypothetical protein 0.0036 0.0565 0.0479
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0213 0.4939 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0565 0.0565
Brugia malayi TAR-binding protein 0.0063 0.1238 0.1207
Brugia malayi RNA binding protein 0.0063 0.1238 0.1207
Echinococcus granulosus lamin dm0 0.0027 0.0343 0.0343
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1238 0.1933
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1238 0.1933
Echinococcus multilocularis lamin 0.0027 0.0343 0.0343
Echinococcus multilocularis dnaJ subfamily C 6 0.0061 0.1186 0.1186
Brugia malayi hypothetical protein 0.0036 0.0565 0.0531
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.4971 1
Loa Loa (eye worm) DnaJ domain-containing protein 0.0061 0.1186 0.1186
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0343 0.0343
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1238 0.1933
Echinococcus granulosus lamin 0.0027 0.0343 0.0343
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1238 0.1238
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1238 0.1933
Loa Loa (eye worm) hypothetical protein 0.0094 0.1997 0.1997
Echinococcus multilocularis musashi 0.0027 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0094 0.1997 0.1997
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1238 0.1933
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0035 0.0035
Echinococcus granulosus tar DNA binding protein 0.0063 0.1238 0.1238
Schistosoma mansoni hypothetical protein 0.0061 0.1186 0.1822
Loa Loa (eye worm) hypothetical protein 0.0026 0.0331 0.0331
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1238 0.1238
Echinococcus multilocularis muscleblind protein 0.0149 0.3353 0.3353
Brugia malayi intermediate filament protein 0.0027 0.0343 0.0309
Echinococcus granulosus dnaJ subfamily C 6 0.0061 0.1186 0.1186
Brugia malayi DnaJ domain containing protein 0.0061 0.1186 0.1155
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0094 0.1997 0.3574

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.27 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) -5.13 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) -4.913 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) -4.817 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) -4.767 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) -4.764 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) -4.745 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
GI50 (functional) -4.72 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

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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