Detailed information for compound 1421206

Basic information

Technical information
  • TDR Targets ID: 1421206
  • Name: 3H-1,3-benzothiazole-2-thione; 1-(diaminometh ylidene)-2-phenylguanidine
  • MW: 344.458 | Formula: C15H16N6S2
  • H donors: 3 H acceptors: 1 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(Nc1ccccc1)NC(=N)N.Sc1nc2c(s1)cccc2
  • InChi: 1S/C8H11N5.C7H5NS2/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;9-7-8-5-3-1-2-4-6(5)10-7/h1-5H,(H6,9,10,11,12,13);1-4H,(H,8,9)
  • InChiKey: HQXQVKSGCXSRGH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3H-1,3-benzothiazole-2-thione; 1-(diaminomethylene)-2-phenyl-guanidine
  • 3H-1,3-benzothiazole-2-thione; 1-(diaminomethylene)-2-phenylguanidine
  • 3H-1,3-benzothiazole-2-thione; 1-(diaminomethylidene)-2-phenyl-guanidine
  • 5437-11-6
  • NSC-8174
  • NCI60_041791
  • NCI8174
  • N-phenyldicarbonimido/ic diamide/imido compound with 1,3-benzothiazole-2(3H)-thione (1:1)
  • 1-Phenylbiguanide, compound with benzothiazole-2(3H)-thione (1:1)
  • Biguanide, 1-phenyl-, compd. with 2-benzothiazolethiol (1:1) (8CI)
  • EINECS 226-607-2
  • NSC 8174
  • Biguanide, 1-phenyl-, compd. with 2-benzothiazolethiol (1:1)
  • Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
  • NSC8174
  • Phenylbiguanide mbt-salt
  • NCGC00013090

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 C, polypeptide 19 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii histone lysine methyltransferase SET1 0.0166 0.4014 1
Echinococcus granulosus cpg binding protein 0.0092 0.2122 0.1895
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0149 0.3575 1
Entamoeba histolytica hypothetical protein 0.0041 0.0794 1
Brugia malayi hypothetical protein 0.0231 0.5709 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.002 0.0245 0.0665
Loa Loa (eye worm) hypothetical protein 0.0231 0.5709 1
Mycobacterium tuberculosis Probable aminotransferase 0.0149 0.3575 1
Schistosoma mansoni hypothetical protein 0.0041 0.0794 0.0794
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0027 0.0432 0.0157
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0794 0.0794
Brugia malayi hypothetical protein 0.0041 0.0794 0.0948
Brugia malayi Cytochrome P450 family protein 0.0032 0.0549 0.0497
Schistosoma mansoni cpg binding protein 0.0092 0.2122 0.2122
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0549 0.0221
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Brugia malayi follicle stimulating hormone receptor 0.0225 0.5547 0.9701
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.5709 0.5586
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Schistosoma mansoni cpg binding protein 0.0087 0.1993 0.1993
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.5709 0.5586
Plasmodium vivax ornithine aminotransferase, putative 0.0021 0.028 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0022 0.0295 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0149 0.3575 1
Brugia malayi CXXC zinc finger family protein 0.0087 0.1993 0.3156
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0794 0.053
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Brugia malayi MH2 domain containing protein 0.0117 0.275 0.4551
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Schistosoma mansoni hypothetical protein 0.0397 1 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Trichomonas vaginalis helicase, putative 0.002 0.0245 0.0665
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.0057 0.0057
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0794 0.053
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0027 0.0432 0.0157
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0952 0.1239
Onchocerca volvulus 0.0087 0.1993 1
Echinococcus multilocularis cpg binding protein 0.0092 0.2122 0.1895
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Schistosoma mansoni hypothetical protein 0.0047 0.0952 0.0952
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0022 0.0295 0.0016
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.275 0.4393
Brugia malayi F/Y-rich N-terminus family protein 0.0027 0.0424 0.0265
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0022 0.0295 0.0295
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.5547 0.9693
Entamoeba histolytica hypothetical protein 0.0041 0.0794 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0149 0.3575 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.002 0.0245 0.0665
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0021 0.028 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Echinococcus multilocularis dnaJ subfamily B 0.0397 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.0794 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.275 0.4393
Echinococcus granulosus mixed lineage leukemia protein mll 0.0022 0.0295 0.0016
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0022 0.0295 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0021 0.028 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0794 1
Schistosoma mansoni cpg binding protein 0.0092 0.2122 0.2122
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0245 0.0665
Plasmodium falciparum ornithine aminotransferase 0.0021 0.028 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0952 0.0952
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0186 0.4526 0.4526
Loa Loa (eye worm) CXXC zinc finger family protein 0.0087 0.1993 0.2957
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0245 0.0665
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0021 0.028 0.028
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0149 0.3575 1
Mycobacterium ulcerans hypothetical protein 0.0149 0.3575 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-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) 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) = 3.16227766 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
AC50 (functional) = 7.943282347 uM 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
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 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 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 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 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 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 SF-539 Central Nervous System 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
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (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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