Detailed information for compound 1264766

Basic information

Technical information
  • TDR Targets ID: 1264766
  • Name: 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1 -(3-morpholin-4-ylpropyl)thiourea
  • MW: 387.539 | Formula: C21H29N3O2S
  • H donors: 1 H acceptors: 0 LogP: 3.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N(Cc1ccco1)CCCN1CCOCC1)Nc1ccc(c(c1)C)C
  • InChi: 1S/C21H29N3O2S/c1-17-6-7-19(15-18(17)2)22-21(27)24(16-20-5-3-12-26-20)9-4-8-23-10-13-25-14-11-23/h3,5-7,12,15H,4,8-11,13-14,16H2,1-2H3,(H,22,27)
  • InChiKey: ZMDSSILKXYFOIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3,4-dimethylphenyl)-1-(2-furylmethyl)-1-(3-morpholinopropyl)thiourea
  • MLS000729667
  • N'-(3,4-dimethylphenyl)-N-(2-furylmethyl)-N-(3-morpholin-4-ylpropyl)thiourea
  • SMR000307944

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
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
Entamoeba histolytica hypothetical protein 0.0031 0.0311 1
Echinococcus granulosus GPCR family 2 0.0065 0.0884 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Loa Loa (eye worm) hypothetical protein 0.0204 0.3275 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Leishmania major polypeptide deformylase-like protein, putative 0.0087 0.1263 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0204 0.3275 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0884 0.0792
Schistosoma mansoni ap endonuclease 0.0023 0.0166 0.0067
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0166 0.057
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0166 0.057
Entamoeba histolytica hypothetical protein 0.0031 0.0311 1
Schistosoma mansoni hypothetical protein 0.0065 0.0884 0.0792
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0166 0.057
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0884 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0166 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.01 0.0792
Brugia malayi hypothetical protein 0.0031 0.0311 0.0664
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0884 0.247
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Loa Loa (eye worm) hypothetical protein 0.014 0.2169 0.6515
Brugia malayi latrophilin 2 splice variant baaae 0.014 0.2169 0.6515
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0884 0.247
Trypanosoma brucei Polypeptide deformylase 1 0.0087 0.1263 1
Schistosoma mansoni hypothetical protein 0.0031 0.0311 0.0213
Schistosoma mansoni hypothetical protein 0.0065 0.0884 0.0792
Schistosoma mansoni microtubule-associated protein tau 0.0598 1 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0227 0.3669 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.1263 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0166 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0674 0.058
Echinococcus multilocularis geminin 0.0189 0.3006 0.2935
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0674 0.1808
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0166 0.1317
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0311 0.0213
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0166 0.0209
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0884 0.0792
Entamoeba histolytica hypothetical protein 0.0031 0.0311 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0204 0.3275 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0166 0.0186
Treponema pallidum polypeptide deformylase (def) 0.0227 0.3669 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0674 0.1808
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0311 0.0213
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0166 0.0067
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Schistosoma mansoni hypothetical protein 0.0065 0.0884 0.0792
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0674 0.058
Schistosoma mansoni hypothetical protein 0.0189 0.3006 0.2935
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0674 0.058
Chlamydia trachomatis peptide deformylase 0.0227 0.3669 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.1263 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Echinococcus granulosus geminin 0.0189 0.3006 0.2935
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.01 0.0792
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0227 0.3669 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.1263 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0674 0.058
Schistosoma mansoni hypothetical protein 0.014 0.2169 0.2089
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0166 0.0209
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Echinococcus multilocularis GPCR, family 2 0.0065 0.0884 0.0792
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0884 0.0792
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.01 0.0792
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.1263 1
Plasmodium vivax peptide deformylase, putative 0.0227 0.3669 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0674 0.058
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0166 0.3147
Schistosoma mansoni ap endonuclease 0.0023 0.0166 0.0067
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0311 0.0213
Trypanosoma brucei unspecified product 0.0019 0.01 0.0792
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0884 0.247
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0166 0.0186
Schistosoma mansoni hypothetical protein 0.0065 0.0884 0.0792
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.01 0.0792
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0227 0.3669 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0674 0.058
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.247
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.01 0.0792
Schistosoma mansoni hypothetical protein 0.0189 0.3006 0.2935
Trypanosoma brucei Peptide deformylase 2 0.0087 0.1263 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0204 0.3275 1
Mycobacterium ulcerans peptide deformylase 0.0227 0.3669 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0674 0.058
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0166 1
Echinococcus multilocularis microtubule associated protein 2 0.0598 1 1
Entamoeba histolytica hypothetical protein 0.0031 0.0311 1
Plasmodium falciparum peptide deformylase 0.0227 0.3669 1
Toxoplasma gondii hypothetical protein 0.0227 0.3669 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0166 0.0067

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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