Detailed information for compound 1223875

Basic information

Technical information
  • TDR Targets ID: 1223875
  • Name: 1-(naphthalen-1-ylmethylsulfanylmethyl)naphth alene
  • MW: 314.443 | Formula: C22H18S
  • H donors: 0 H acceptors: 0 LogP: 6.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2
  • InChi: 1S/C22H18S/c1-3-13-21-17(7-1)9-5-11-19(21)15-23-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2
  • InChiKey: DAQRZDDIMCDMPZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1-naphthylmethylsulfanylmethyl)naphthalene
  • 1-[(1-naphthylmethylthio)methyl]naphthalene
  • 2222-40-4
  • NSC33052
  • NCGC00013383
  • NSC-33052
  • 1-(((1-naphthylmethyl)thio)methyl)naphthalene
  • NCIStruc1_000984
  • NCI33052
  • NCIStruc2_001321
  • NCI60_002893

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
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 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
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.034 0.6889 0.8176
Trypanosoma brucei unspecified product 0.0132 0.2434 0.398
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Brugia malayi ImpB/MucB/SamB family protein 0.019 0.367 0.42
Mycobacterium ulcerans DNA polymerase IV 0.0139 0.2577 0.4687
Brugia malayi mbt repeat family protein 0.005 0.0666 0.0762
Leishmania major mitochondrial DNA polymerase beta 0.0304 0.6117 1
Giardia lamblia DNA damage repair protein 0.0035 0.0343 0.0585
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0814 0.0966
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0112 0.2003 0.2377
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Onchocerca volvulus 0.0062 0.092 0.0718
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2682 0.4385
Loa Loa (eye worm) hypothetical protein 0.0057 0.0814 0.0931
Echinococcus granulosus dna polymerase kappa 0.0139 0.2577 0.3058
Leishmania major DNA damage repair protein, putative 0.0035 0.0343 0.0561
Treponema pallidum fructose-bisphosphate aldolase 0.0292 0.5866 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Echinococcus granulosus cpg binding protein 0.0031 0.0252 0.0299
Trypanosoma brucei DNA polymerase kappa, putative 0.0084 0.1398 0.2286
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0119 0.2145 0.3507
Brugia malayi CXXC zinc finger family protein 0.0029 0.0217 0.0248
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 0.5866 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0304 0.6117 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0917 0.15
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0666 0.079
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0343 0.0561
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.2682 0.4385
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0513 0.0839
Trypanosoma brucei DNA damage repair protein, putative 0.0035 0.0343 0.0561
Entamoeba histolytica deoxycytidyl transferase, putative 0.0112 0.2003 0.3414
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.2659 0.5
Schistosoma mansoni cpg binding protein 0.0031 0.0252 0.0299
Brugia malayi Pre-SET motif family protein 0.0426 0.8739 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Schistosoma mansoni hypothetical protein 0.034 0.6889 0.8176
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Trichomonas vaginalis DNA polymerase eta, putative 0.0139 0.2577 0.2577
Trypanosoma brucei DNA polymerase IV, putative 0.0139 0.2577 0.4213
Echinococcus multilocularis dna polymerase kappa 0.0139 0.2577 0.3058
Trypanosoma brucei chrX additional, unordered contigs 0.0035 0.0343 0.0561
Mycobacterium tuberculosis Conserved hypothetical protein 0.0112 0.2003 0.6608
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.092 0.4573
Trypanosoma brucei unspecified product 0.0077 0.1256 0.2053
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.02 0.3891 0.4617
Schistosoma mansoni DNA polymerase eta 0.019 0.367 0.4355
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0043 0.0513 0.0839
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0666 0.079
Trypanosoma brucei DNA polymerase kappa, putative 0.0119 0.2145 0.3507
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0112 0.2003 0.2377
Schistosoma mansoni cpg binding protein 0.0031 0.0252 0.0299
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0858 0.1018
Onchocerca volvulus 0.005 0.0666 0.0459
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0041 0.0486 0.2416
Plasmodium vivax SET domain protein, putative 0.0062 0.092 1
Leishmania major DNA polymerase kappa, putative 0.0119 0.2145 0.3507
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0814 0.0966
Brugia malayi Pre-SET motif family protein 0.0062 0.092 0.1052
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0513 0.0839
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.2659 0.8773
Echinococcus granulosus geminin 0.034 0.6889 0.8176
Trypanosoma brucei DNA polymerase kappa, putative 0.0084 0.1398 0.2286
Mycobacterium ulcerans glutaminase 0.0275 0.5498 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0814 0.0966
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0343 0.1708
Schistosoma mansoni DNA polymerase IV / kappa 0.0035 0.0343 0.0408
Echinococcus multilocularis dnaJ subfamily B 0.0412 0.8427 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.3031 1
Schistosoma mansoni hypothetical protein 0.034 0.6889 0.8176
Schistosoma mansoni terminal deoxycytidyl transferase 0.0112 0.2003 0.2377
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.096 0.1139
Trypanosoma brucei DNA polymerase IV, putative 0.0139 0.2577 0.4213
Trypanosoma brucei DNA polymerase eta, putative 0.019 0.367 0.6
Giardia lamblia DINP protein human, muc B family 0.0119 0.2145 0.3657
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0112 0.2003 0.2292
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0917 0.15
Mycobacterium ulcerans hypothetical protein 0.016 0.3031 0.5513
Trypanosoma cruzi DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Trypanosoma cruzi DNA damage repair protein, putative 0.0035 0.0343 0.0561
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0666 0.079
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0426 0.8739 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Trypanosoma brucei unspecified product 0.0077 0.1256 0.2053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.092 0.1091
Echinococcus multilocularis cpg binding protein 0.0031 0.0252 0.0299
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0217 0.0248
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.5866 1
Leishmania major DNA polymerase eta, putative 0.019 0.367 0.6
Brugia malayi glutaminase DH11.1 0.0275 0.5498 0.6291
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0814 0.0931
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0666 0.079
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0343 0.0561
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0666 0.0762
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Loa Loa (eye worm) hypothetical protein 0.005 0.0666 0.0762
Leishmania major DNA polymerase eta, putative 0.0113 0.2011 0.3287
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Trypanosoma cruzi DNA polymerase eta, putative 0.0113 0.2011 0.3287
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0113 0.2011 1
Loa Loa (eye worm) glutaminase 0.0275 0.5498 0.6291
Trypanosoma cruzi DNA damage repair protein, putative 0.0035 0.0343 0.0561
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0714 0.1167
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0304 0.6117 1
Trypanosoma cruzi DNA polymerase eta, putative 0.019 0.367 0.6
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Echinococcus granulosus dna polymerase eta 0.019 0.367 0.4355
Schistosoma mansoni hypothetical protein 0.0412 0.8427 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.092 0.1091
Trichomonas vaginalis glutaminase, putative 0.0275 0.5498 0.5498
Mycobacterium ulcerans hypothetical protein 0.0035 0.0343 0.0625
Trypanosoma brucei DNA damage repair protein, putative 0.0035 0.0343 0.0561
Schistosoma mansoni cpg binding protein 0.0029 0.0217 0.0257
Trypanosoma brucei DNA polymerase kappa, putative 0.0084 0.1398 0.2286
Loa Loa (eye worm) hypothetical protein 0.0062 0.0917 0.105
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.092 0.1091
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0043 0.0513 0.0839
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0112 0.2003 0.2377
Trypanosoma brucei DNA polymerase IV, putative 0.0132 0.2434 0.398
Echinococcus granulosus dnaJ subfamily B 0.0412 0.8427 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0139 0.2577 0.2577
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.2659 0.4836
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0343 0.0561
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0304 0.6117 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0119 0.2145 0.7078
Plasmodium vivax DNA repair protein REV1, putative 0.0035 0.0343 0.3735
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.092 0.1091
Schistosoma mansoni hypothetical protein 0.0307 0.6177 0.733
Schistosoma mansoni glutaminase 0.0275 0.5498 0.6524
Plasmodium falciparum DNA repair protein REV1, putative 0.0035 0.0343 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Loa Loa (eye worm) hypothetical protein 0.019 0.367 0.42
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0819 0.4075
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0814 0.0966
Trichomonas vaginalis set domain proteins, putative 0.0485 1 1
Toxoplasma gondii hypothetical protein 0.0049 0.0648 0.3224
Loa Loa (eye worm) hypothetical protein 0.0062 0.092 0.1052
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2682 0.4385
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.092 0.1091
Loa Loa (eye worm) MBCTL1 0.0057 0.0814 0.0931
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0666 0.0459
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5866 0.5866
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.092 0.1091
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0814 0.0966
Echinococcus multilocularis dna polymerase eta 0.019 0.367 0.4355
Loa Loa (eye worm) glutaminase 2 0.0275 0.5498 0.6291
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0666 0.079
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0343 0.0561
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Mycobacterium ulcerans DNA polymerase IV 0.0139 0.2577 0.4687
Trypanosoma brucei DNA polymerase kappa, putative 0.0139 0.2577 0.4213
Brugia malayi mbt repeat family protein 0.005 0.0666 0.0762
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0666 0.079
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0666 0.079
Leishmania major DNA polymerase kappa, putative 0.0035 0.0343 0.0561
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.086 0.0984
Brugia malayi polk-prov protein 0.0062 0.0917 0.105
Echinococcus granulosus endonuclease exonuclease phosphatase 0.02 0.3891 0.4617
Brugia malayi Cytochrome P450 family protein 0.0059 0.086 0.0984
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.092 0.1091
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.5866 1
Brugia malayi ImpB/MucB/SamB family protein 0.0112 0.2003 0.2292
Trypanosoma cruzi DNA polymerase kappa, putative 0.0139 0.2577 0.4213

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-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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.125892541 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
AC50 (functional) = 3.16227766 uM 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) = 3.981071706 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 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 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 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 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
Potency (ADMET) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 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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