Detailed information for compound 1537504

Basic information

Technical information
  • TDR Targets ID: 1537504
  • Name: [2-oxo-2-(2-(thiophene-2-carbonyl)hydrazinyl) ethyl] 3-methyl-4-nitrobenzoate
  • MW: 363.345 | Formula: C15H13N3O6S
  • H donors: 2 H acceptors: 5 LogP: 2.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NNC(=O)c1cccs1)COC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
  • InChi: 1S/C15H13N3O6S/c1-9-7-10(4-5-11(9)18(22)23)15(21)24-8-13(19)16-17-14(20)12-3-2-6-25-12/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
  • InChiKey: OMVYNRFXVKLBPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-2-(N'-(thiophene-2-carbonyl)hydrazino)ethyl] 3-methyl-4-nitro-benzoate
  • 3-methyl-4-nitrobenzoic acid [2-oxo-2-[N'-[oxo-(2-thienyl)methyl]hydrazino]ethyl] ester
  • 3-methyl-4-nitro-benzoic acid [2-keto-2-(N'-(thiophene-2-carbonyl)hydrazino)ethyl] ester
  • [2-oxo-2-(2-thiophen-2-ylcarbonylhydrazinyl)ethyl] 3-methyl-4-nitro-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
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 multilocularis snurportin 1 0.0372 1 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.011 0.2507 0.5
Echinococcus granulosus geminin 0.0205 0.5213 0.5172
Schistosoma mansoni hypothetical protein 0.0205 0.5213 0.5172
Echinococcus granulosus tissue type plasminogen activator 0.0039 0.0481 0.04
Brugia malayi Importin beta-1 subunit 0.0035 0.0348 0.1253
Trichomonas vaginalis importin beta-1, putative 0.0028 0.016 1
Onchocerca volvulus 0.0039 0.0481 0.5
Brugia malayi RNA, U transporter 1 0.0099 0.2188 1
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0095 0.2084 0.5
Leishmania major hypothetical protein, conserved 0.0039 0.0481 1
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0095 0.2084 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0481 0.04
Leishmania major importin beta-1 subunit, putative 0.0028 0.016 0.1885
Schistosoma mansoni hypothetical protein 0.0205 0.5213 0.5172
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0348 0.6645
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0023 0 0.5
Brugia malayi Kringle domain containing protein 0.0039 0.0481 0.1885
Echinococcus granulosus importin subunit beta 1 0.0035 0.0348 0.0266
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.016 0.1885
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Plasmodium falciparum importin beta, putative 0.0035 0.0348 0.6645
Brugia malayi Protein kinase domain containing protein 0.0039 0.0481 0.1885
Trichomonas vaginalis ran, putative 0.0026 0.0085 0.5322
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0039 0.0481 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.016 1
Schistosoma mansoni hypothetical protein 0.0372 1 1
Entamoeba histolytica hypothetical protein 0.0028 0.016 1
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0348 0.0266
Schistosoma mansoni importin beta-1 0.0035 0.0348 0.0266
Loa Loa (eye worm) TK/ROR protein kinase 0.0039 0.0481 0.04
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.016 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0039 0.0481 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0348 0.0266
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0095 0.2084 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0481 1
Schistosoma mansoni hypothetical protein 0.0039 0.0481 0.04
Echinococcus multilocularis tissue type plasminogen activator 0.0039 0.0481 0.04
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0348 1
Echinococcus multilocularis geminin 0.0205 0.5213 0.5172
Toxoplasma gondii kringle domain-containing protein 0.0039 0.0481 1
Plasmodium vivax importin-beta 2, putative 0.0035 0.0348 0.6645
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0348 1
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0095 0.2084 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 8.1995 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) 11.5821 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 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

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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