Detailed information for compound 35843

Basic information

Technical information
  • TDR Targets ID: 35843
  • Name: (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]pr opane-1-thiol
  • MW: 288.408 | Formula: C16H20N2OS
  • H donors: 2 H acceptors: 0 LogP: 3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC[C@@H](CNc1cccc(c1)Oc1cccc(c1)C)N
  • InChi: 1S/C16H20N2OS/c1-12-4-2-6-15(8-12)19-16-7-3-5-14(9-16)18-10-13(17)11-20/h2-9,13,18,20H,10-11,17H2,1H3/t13-/m1/s1
  • InChiKey: IPNCPDIIAMKEPG-CYBMUJFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]-1-propanethiol
  • (2R)-2-azanyl-3-[[3-(3-methylphenoxy)phenyl]amino]propane-1-thiol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Protein farnesyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium yoelii Prenyltransferase and squalene oxidase repeat, putative Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus granulosus protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Theileria parva farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium knowlesi protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania major farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania infantum farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania donovani farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma brucei protein farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Giardia lamblia Prenyltransferase Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Babesia bovis prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Get druggable targets OG5_128081 All targets in OG5_128081
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus multilocularis protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium knowlesi conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Entamoeba histolytica protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Neospora caninum protein farnesyltranstransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium berghei protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium falciparum protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, beta [EC:2.5.1.58], putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania mexicana farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania braziliensis farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
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
Schistosoma mansoni cathepsin D (A01 family) 0.0144 0.1619 0.2505
Plasmodium falciparum eukaryotic initiation factor 4A 0.0418 0.6279 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0102 0.0065
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0074 0.0421 0.0631
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0418 0.6279 1
Echinococcus multilocularis integrin alpha ps 0.0139 0.1538 0.2025
Schistosoma mansoni hypothetical protein 0.0067 0.0303 0.0388
Loa Loa (eye worm) hypothetical protein 0.0127 0.1331 0.1277
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0418 0.6279 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0418 0.6279 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0418 0.6279 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.1104 0.1722
Brugia malayi Kelch motif family protein 0.0097 0.0813 0.0756
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.0421 0.0631
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0418 0.6279 0.8713
Loa Loa (eye worm) hypothetical protein 0.0418 0.6279 0.6256
Brugia malayi hypothetical protein 0.0097 0.0813 0.0756
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0418 0.6279 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0127 0.1331 0.2041
Echinococcus granulosus integrin alpha 3 0.0238 0.3221 0.4399
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0051 0.0027 0.5
Schistosoma mansoni integrin alpha-ps 0.0139 0.1538 0.2374
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0418 0.6279 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0418 0.6279 1
Brugia malayi prolyl oligopeptidase family protein 0.0127 0.1331 0.1277
Toxoplasma gondii prolyl endopeptidase 0.0127 0.1331 0.1709
Leishmania major eukaryotic initiation factor 4a, putative 0.0418 0.6279 1
Plasmodium vivax RNA helicase-1, putative 0.0418 0.6279 1
Loa Loa (eye worm) integrin alpha pat-2 0.0479 0.732 0.7303
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0303 0.0243
Loa Loa (eye worm) hypothetical protein 0.0172 0.2084 0.2035
Echinococcus multilocularis integrin beta 2 0.0472 0.7192 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0067 0.031 0.04
Leishmania major farnesyltransferase beta subunit 0.0067 0.031 0.0453
Echinococcus granulosus prolyl endopeptidase 0.0127 0.1331 0.1733
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0067 0.031 0.025
Loa Loa (eye worm) integrin beta-2 0.0637 1 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0067 0.031 0.0453
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0067 0.031 0.0294
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0235 0.3167 0.3125
Treponema pallidum ATP-dependent RNA helicase 0.0418 0.6279 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0418 0.6279 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0127 0.1331 0.2085
Schistosoma mansoni cathepsin D (A01 family) 0.0144 0.1619 0.2505
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0418 0.6279 0.8713
Loa Loa (eye worm) hypothetical protein 0.0073 0.0401 0.0341
Schistosoma mansoni integrin beta subunit 0.0375 0.5546 0.882
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0067 0.031 0.025
Echinococcus multilocularis integrin alpha ps 0.0139 0.1538 0.2025
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0418 0.6279 0.8713
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 0.3278
Echinococcus multilocularis integrin alpha ps 0.0067 0.0303 0.0283
Trypanosoma brucei prolyl endopeptidase 0.0127 0.1331 0.2085
Loa Loa (eye worm) hypothetical protein 0.0097 0.0813 0.0756
Trypanosoma cruzi protein farnesyltransferase, putative 0.0067 0.031 0.0453
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.0421 0.0631
Trypanosoma cruzi prolyl endopeptidase 0.0127 0.1331 0.2085
Schistosoma mansoni integrin alpha 0.0311 0.4456 0.7067
Echinococcus multilocularis prolyl endopeptidase 0.0127 0.1331 0.1733
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0097 0.0813 0.0756
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0418 0.6279 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0418 0.6279 0.8713
Trypanosoma brucei lanosterol synthase 0.0074 0.0421 0.0631
Trypanosoma cruzi protein farnesyltransferase, putative 0.0067 0.031 0.0453
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0418 0.6279 1
Schistosoma mansoni integrin alpha-ps 0.0073 0.0401 0.0546
Brugia malayi eukaryotic initiation factor 4A 0.0418 0.6279 0.6256
Echinococcus granulosus integrin beta 2 0.0472 0.7192 1
Echinococcus multilocularis integrin alpha 3 0.0238 0.3221 0.4399
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0067 0.031 0.0494
Leishmania major eukaryotic initiation factor 4a, putative 0.0418 0.6279 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0067 0.031 0.0294
Echinococcus granulosus integrin alpha ps 0.0139 0.1538 0.2025
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0418 0.6279 1
Echinococcus granulosus integrin alpha ps 0.0067 0.0303 0.0283
Loa Loa (eye worm) hypothetical protein 0.0235 0.3167 0.3125
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0127 0.1331 0.2041
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0418 0.6279 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0418 0.6279 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0102 0.0065
Brugia malayi Integrin alpha pat-2 precursor 0.0311 0.4456 0.4421
Leishmania major lanosterol synthase, putative 0.0056 0.0111 0.0134

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue (Not determined) ChEMBL. No reference
IC50 (functional) 0 nM 90% reduction in v-Ha-ras (Ras2B) transformed RAT1 cell colony size and number in soft agar assay (Not determined) ChEMBL. No reference
IC50 (functional) 0 nM 90% reduction in v-raf (Raf1a1) transformed RAT1 cell colony size and number in soft agar assay (Not determined) ChEMBL. No reference
IC50 (binding) = 330 nM Inhibition of the Farnesyltransferase catalyzed incorporation of [3H]-FPP into recombinant Ha-Ras by 50% in bovine brain at a concentration of ca. 1 nM. ChEMBL. No reference
IC50 (binding) = 330 nM Inhibition of the Farnesyltransferase catalyzed incorporation of [3H]-FPP into recombinant Ha-Ras by 50% in bovine brain at a concentration of ca. 1 nM. 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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