Detailed information for compound 1399580

Basic information

Technical information
  • TDR Targets ID: 1399580
  • Name: 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulf anyl]-1,3-benzothiazole
  • MW: 360.54 | Formula: C16H12N2S4
  • H donors: 0 H acceptors: 2 LogP: 6.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C(Sc1nc2c(s1)cccc2)CSc1nc2c(s1)cccc2
  • InChi: 1S/C16H12N2S4/c1-3-7-13-11(5-1)17-15(21-13)19-9-10-20-16-18-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2
  • InChiKey: SLNISRYXTNUMTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(1,3-benzothiazol-2-ylthio)ethylthio]-1,3-benzothiazole
  • 7133-50-8
  • CBDivE_008255
  • ZINC01732081
  • BAS 00157133
  • NSC-190382
  • ST5218238
  • NCI190382
  • NCGC00014538
  • 2-((2-(1,3-benzothiazol-2-ylthio)ethyl)thio)-1,3-benzothiazole
  • NSC190382
  • NCI60_001586

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0024 0.1241 1
Schistosoma mansoni ap endonuclease 0.0018 0.065 0.1215
Loa Loa (eye worm) hypothetical protein 0.0024 0.1241 0.1241
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.065 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.1241 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.065 0.065
Loa Loa (eye worm) carboxylesterase 0.0067 0.535 0.535
Echinococcus granulosus acetylcholinesterase 0.0067 0.535 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.065 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.065 0.1215
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.065 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.065 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.065 0.1215
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.1241 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.535 1
Schistosoma mansoni ap endonuclease 0.0018 0.065 0.1215
Echinococcus multilocularis acetylcholinesterase 0.0067 0.535 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.065 0.065
Brugia malayi Carboxylesterase family protein 0.0067 0.535 0.535
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.1241 1
Brugia malayi hypothetical protein 0.0024 0.1241 0.1241
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.1241 1
Echinococcus multilocularis acetylcholinesterase 0.0067 0.535 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.065 1
Brugia malayi hypothetical protein 0.0016 0.0416 0.0416
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.535 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.535 0.535
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.065 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.1241 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.1241 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.535 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.065 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.065 1
Echinococcus granulosus carboxylesterase 5A 0.0067 0.535 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.535 0.535
Loa Loa (eye worm) hypothetical protein 0.0067 0.535 0.535
Brugia malayi Carboxylesterase family protein 0.0067 0.535 0.535
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.1241 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.182 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 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 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 NCI-H23 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 UO-31 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 ACHN 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 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 MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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