Detailed information for compound 1448694

Basic information

Technical information
  • TDR Targets ID: 1448694
  • Name: N-(2-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene- 5-(thiophen-2-ylmethylidene)-1,3-thiazolidin- 3-yl]butanamide
  • MW: 404.526 | Formula: C18H16N2O3S3
  • H donors: 2 H acceptors: 3 LogP: 3.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1O)CCCN1C(=S)S/C(=C\c2cccs2)/C1=O
  • InChi: 1S/C18H16N2O3S3/c21-14-7-2-1-6-13(14)19-16(22)8-3-9-20-17(23)15(26-18(20)24)11-12-5-4-10-25-12/h1-2,4-7,10-11,21H,3,8-9H2,(H,19,22)/b15-11-
  • InChiKey: RFPNGLFEURUOTL-PTNGSMBKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-hydroxyphenyl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
  • N-(2-hydroxyphenyl)-4-[4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide
  • N-(2-hydroxyphenyl)-4-[(5Z)-4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide
  • N-(2-hydroxyphenyl)-4-[4-oxo-5-(2-thienylmethylene)-2-thioxo-3-thiazolidinyl]butanamide
  • N-(2-hydroxyphenyl)-4-[(5Z)-4-oxo-5-(2-thienylmethylene)-2-thioxo-3-thiazolidinyl]butanamide
  • N-(2-hydroxyphenyl)-4-[4-keto-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butyramide
  • N-(2-hydroxyphenyl)-4-[(5Z)-4-keto-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butyramide
  • CBMicro_008207
  • ZINC01798925
  • BAS 02066916

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum conserved hypothetical protein 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
Leishmania donovani 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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 cruzi apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
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 DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Trichomonas vaginalis ap endonuclease, putative 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
Theileria parva hypothetical 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0127 0.0197
Trypanosoma brucei fatty acid desaturase, putative 0.0153 0.4615 1
Leishmania major fatty acid desaturase, putative 0.0032 0.0444 0.0707
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0032 0.0444 0.0692
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Loa Loa (eye worm) acyl-CoA desaturase 0.0121 0.3513 1
Leishmania major delta-6 fatty acid desaturase 0.0032 0.0444 0.0707
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0764 0.2175
Leishmania major stearic acid desaturase, putative 0.0153 0.4615 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Trypanosoma cruzi fatty acid desaturase, putative 0.0032 0.0444 0.0707
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1422 0.4049
Brugia malayi Fatty acid desaturase family protein 0.0032 0.0444 0.1263
Brugia malayi Fatty acid desaturase family protein 0.0032 0.0444 0.1263
Leishmania major delta-5 fatty acid desaturase 0.0032 0.0444 0.0707
Leishmania major delta-12 fatty acid desaturase 0.0032 0.0444 0.0707
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0127 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.0032 0.0444 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1422 0.4049
Schistosoma mansoni hypothetical protein 0.0041 0.0764 0.1191
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0394 0.0595
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0032 0.0444 0.0692
Mycobacterium ulcerans hypothetical protein 0.0032 0.0444 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0032 0.0444 0.0707
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0308 1 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0032 0.0444 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0032 0.0444 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0127 0.0197
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0032 0.0444 0.0707
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0394 0.0789
Brugia malayi hypothetical protein 0.003 0.0394 0.1121
Echinococcus granulosus Fatty acid desaturase type 1 0.0032 0.0444 0.0692
Trypanosoma brucei delta-4 fatty acid desaturase 0.0032 0.0444 0.0707
Plasmodium falciparum stearoyl-CoA desaturase 0.0121 0.3513 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0394 0.0595
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0394 0.0595
Loa Loa (eye worm) fatty acid desaturase 0.0032 0.0444 0.1263
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0032 0.0444 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0032 0.0444 1
Schistosoma mansoni ap endonuclease 0.0023 0.0127 0.0197
Trypanosoma cruzi fatty acid desaturase, putative 0.0121 0.3513 0.7545
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0127 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0394 0.1121
Echinococcus multilocularis geminin 0.0205 0.6414 1
Onchocerca volvulus 0.0153 0.4615 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0032 0.0444 0.0707
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0032 0.0444 0.0707
Schistosoma mansoni hypothetical protein 0.0205 0.6414 1
Brugia malayi acyl-CoA desaturase 0.0121 0.3513 1
Loa Loa (eye worm) fatty acid desaturase 0.0032 0.0444 0.1263
Onchocerca volvulus 0.0153 0.4615 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0121 0.3513 0.7545
Leishmania major delta-4 fatty acid desaturase 0.0032 0.0444 0.0707
Brugia malayi Delta5 fatty acid desaturase 0.0032 0.0444 0.1263
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0032 0.0444 1
Loa Loa (eye worm) FAT-3 protein 0.0032 0.0444 0.1263
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0032 0.0444 1
Schistosoma mansoni hypothetical protein 0.0205 0.6414 1
Brugia malayi hypothetical protein 0.002 0.0021 0.0059
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0127 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0127 0.0108
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0032 0.0444 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0764 0.2175
Echinococcus granulosus geminin 0.0205 0.6414 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0394 0.0789
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0032 0.0444 0.0692
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0394 0.8421
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0127 0.036
Mycobacterium tuberculosis Probable conserved membrane protein 0.0032 0.0444 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0127 0.0108
Leishmania major fatty acid desaturase, putative 0.0032 0.0444 0.0707
Loa Loa (eye worm) hypothetical protein 0.006 0.1422 0.4049
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0394 0.0789
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0127 0.5
Mycobacterium ulcerans hypothetical protein 0.0032 0.0444 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0127 0.036
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1422 0.4049
Leishmania major fatty-acid desaturase, putative 0.0153 0.4615 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0032 0.0444 0.0692
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0121 0.3513 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0032 0.0444 0.0707
Trypanosoma cruzi fatty acid desaturase, putative 0.0153 0.4615 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0444 0.1263
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0032 0.0444 0.0707
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0032 0.0444 0.0707
Leishmania major hypothetical protein, conserved 0.003 0.0394 0.0595
Schistosoma mansoni ap endonuclease 0.0023 0.0127 0.0197
Schistosoma mansoni fatty acid desaturase 0.0032 0.0444 0.0692

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9466 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0596 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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