Detailed information for compound 229382

Basic information

Technical information
  • TDR Targets ID: 229382
  • Name: 1-hydroxy-3-[(E)-(5-nitrothiophen-2-yl)methyl ideneamino]urea
  • MW: 230.201 | Formula: C6H6N4O4S
  • H donors: 3 H acceptors: 4 LogP: 0.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(s1)/C=N/NC(=O)NO
  • InChi: 1S/C6H6N4O4S/c11-6(9-12)8-7-3-4-1-2-5(15-4)10(13)14/h1-3,12H,(H2,8,9,11)/b7-3+
  • InChiKey: CLNYXVWWWCIZLF-XVNBXDOJSA-N  

Network

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Synonyms

  • 1-hydroxy-3-[(E)-(5-nitro-2-thienyl)methyleneamino]urea
  • 3-hydroxy-1-[(5-nitrothiophen-2-yl)methylideneamino]urea
  • 3-hydroxy-1-[(5-nitro-2-thienyl)methyleneamino]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0025
Brugia malayi hypothetical protein 0.002 0.0023 0.0025
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0314 0.0809 0.145
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0023 0.0039
Onchocerca volvulus 0.002 0.0023 0.0023
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0314 0.0809 0.1344
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0025
Onchocerca volvulus 0.002 0.0023 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0314 0.0809 0.0847
Schistosoma mansoni loxhd1 0.002 0.0023 0.0039
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0314 0.0809 0.145
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0023 0.0039
Loa Loa (eye worm) hypothetical protein 0.3446 0.9162 0.9586
Brugia malayi tailless protein 0.0148 0.0367 0.0384
Loa Loa (eye worm) nuclear receptor NHR-67 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Brugia malayi ecdysteroid receptor 0.0314 0.0809 0.0847
Brugia malayi hypothetical protein 0.0166 0.0414 0.0433
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0314 0.0809 0.1344
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Schistosoma mansoni retinoic acid receptor RXR 0.227 0.6025 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0314 0.0809 0.1344
Schistosoma mansoni rab6-interacting 0.002 0.0023 0.0039
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0314 0.0809 0.1344
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0314 0.0809 0.0847
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0148 0.0367 0.0608
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0148 0.0367 0.0657
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Brugia malayi hypothetical protein 0.0148 0.0367 0.0384
Echinococcus granulosus thyroid hormone receptor alpha 0.0148 0.0367 0.0608
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0133 0.022
Schistosoma mansoni nuclear hormone receptor 0.0148 0.0367 0.0608
Schistosoma mansoni nuclear receptor nhr-48 0.0148 0.0367 0.0608
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0314 0.0809 0.0847
Loa Loa (eye worm) hypothetical protein 0.0166 0.0414 0.0433
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0314 0.0809 0.0847
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.0414 0.0433
Echinococcus multilocularis RUN 0.002 0.0023 0.0042
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0023 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0133 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Brugia malayi Doublecortin family protein 0.002 0.0023 0.0025
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0166 0.0414 0.0433
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Schistosoma mansoni thyroid hormone receptor 0.0314 0.0809 0.1344
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0314 0.0809 0.1344
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0023 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0314 0.0809 0.0847
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Brugia malayi hypothetical protein 0.0166 0.0414 0.0433
Brugia malayi steroid hormone receptor 0.0314 0.0809 0.0847
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2104 0.5582 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0011 0 0.5
Brugia malayi hypothetical protein 0.0148 0.0367 0.0384
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0314 0.0809 0.145
Brugia malayi nuclear receptor NHR-88 0.0314 0.0809 0.0847
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0133 0.022
Echinococcus multilocularis ecdysone induced protein 78C 0.0314 0.0809 0.145
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0148 0.0367 0.0657
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0314 0.0809 0.0847
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Schistosoma mansoni nuclear receptor 0.0148 0.0367 0.0608
Brugia malayi nuclear hormone receptor family member odr-7 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0314 0.0809 0.1344
Loa Loa (eye worm) nuclear receptor nhr-7B 0.3594 0.9557 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0148 0.0367 0.0608
Echinococcus granulosus nuclear receptor nhr 48 0.0148 0.0367 0.0608
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Schistosoma mansoni nuclear receptor 0.0148 0.0367 0.0608
Loa Loa (eye worm) nuclear hormone receptor 0.0148 0.0367 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0314 0.0809 0.0847
Schistosoma mansoni polycystin 1-related 0.002 0.0023 0.0039
Brugia malayi Nuclear hormone receptor E75 0.0148 0.0367 0.0384
Entamoeba histolytica P-glycoprotein-2 0.0011 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0314 0.0809 0.0847
Entamoeba histolytica P-glyco protein 6, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Schistosoma mansoni rab6-interacting 0.002 0.0023 0.0039
Brugia malayi nuclear receptor RXR 0.0148 0.0367 0.0384
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0133 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0314 0.0809 0.145
Schistosoma mansoni steroid hormone receptor ad4bp 0.0314 0.0809 0.1344
Echinococcus multilocularis thyroid hormone receptor alpha 0.0314 0.0809 0.145
Brugia malayi conserved hypotetical protein 0.0148 0.0367 0.0384
Brugia malayi nuclear receptor NHR-88 0.0148 0.0367 0.0384
Brugia malayi nuclear receptor NHR-67 0.0148 0.0367 0.0384
Loa Loa (eye worm) DR-78 0.0148 0.0367 0.0384
Echinococcus granulosus RUN 0.002 0.0023 0.0039
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0314 0.0809 0.1344
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0314 0.0809 0.0847
Loa Loa (eye worm) hypothetical protein 0.0166 0.0414 0.0433
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0314 0.0809 0.0847
Schistosoma mansoni lipoxygenase 0.002 0.0023 0.0039
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0148 0.0367 0.0608
Schistosoma mansoni RAR-like nuclear receptor 0.0314 0.0809 0.1344
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Brugia malayi ecdysone receptor 0.0148 0.0367 0.0384
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0118 0.0211
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0314 0.0809 0.1344
Brugia malayi nuclear receptor RXR 0.0166 0.0414 0.0433
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0148 0.0367 0.0608
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Entamoeba histolytica P-glycoprotein-5 0.0011 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0314 0.0809 0.145
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0314 0.0809 0.1344
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0314 0.0809 0.1344
Onchocerca volvulus 0.0314 0.0809 0.0809
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0314 0.0809 0.145
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0314 0.0809 0.0847
Schistosoma mansoni coup transcription factor 0.0314 0.0809 0.1344
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0023 0.0042
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0148 0.0367 0.0608
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0314 0.0809 0.0847
Entamoeba histolytica P-glycoprotein-2 0.0011 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0118 0.0196
Entamoeba histolytica P-glycoprotein-1 0.0011 0 0.5
Brugia malayi nuclear hormone receptor 0.0314 0.0809 0.0847
Onchocerca volvulus 0.0148 0.0367 0.0367
Brugia malayi Steroid receptor seven-up type 2 0.0314 0.0809 0.0847
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0148 0.0367 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0314 0.0809 0.0847
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0133 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0314 0.0809 0.0847
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Schistosoma mansoni zinc finger protein 0.0148 0.0367 0.0608
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0148 0.0367 0.0367
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0166 0.0414 0.0687
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0023 0.0042
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0314 0.0809 0.1344
Schistosoma mansoni thyroid hormone receptor 0.0314 0.0809 0.1344
Brugia malayi photoreceptor-specific nuclear receptor 0.0314 0.0809 0.0847
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0148 0.0367 0.0367
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0314 0.0809 0.145
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0133 0.022
Brugia malayi hypothetical protein 0.002 0.0023 0.0025
Onchocerca volvulus Protein ultraspiracle homolog 0.0314 0.0809 0.0809
Brugia malayi nuclear hormone receptor 0.3594 0.9557 1
Trichomonas vaginalis taga, putative 0.0011 0 0.5
Echinococcus multilocularis nuclear receptor nhr 48 0.0148 0.0367 0.0657
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0314 0.0809 0.1344
Echinococcus granulosus Nuclear hormone receptor HR96 0.0148 0.0367 0.0608
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0314 0.0809 0.1344
Brugia malayi orphan nuclear receptor NR2E1 0.0148 0.0367 0.0384
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0166 0.0414 0.0687
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0314 0.0809 0.0847
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0314 0.0809 0.0847
Loa Loa (eye worm) doublecortin family protein 0.002 0.0023 0.0025
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0133 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0166 0.0414 0.0742
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0133 1
Brugia malayi Nuclear hormone receptor E75 0.0148 0.0367 0.0384
Loa Loa (eye worm) hypothetical protein 0.0166 0.0414 0.0433
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Onchocerca volvulus 0.0148 0.0367 0.0367
Schistosoma mansoni hypothetical protein 0.002 0.0023 0.0039
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0314 0.0809 0.0847
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.0414 0.0433
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0023 0.0039
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0023 0.0042
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0148 0.0367 0.0657
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0314 0.0809 0.0847
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0314 0.0809 0.0847
Echinococcus granulosus Nuclear hormone receptor HR96 0.0148 0.0367 0.0608
Schistosoma mansoni lipoxygenase 0.0055 0.0118 0.0196
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0133 0.0237
Loa Loa (eye worm) hypothetical protein 0.0314 0.0809 0.0847
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0133 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0367 0.0384
Echinococcus granulosus ecdysone induced protein 78C 0.0314 0.0809 0.1344
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0314 0.0809 0.0847
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0148 0.0367 0.0657
Loa Loa (eye worm) hypothetical protein 0.0166 0.0414 0.0433
Loa Loa (eye worm) hypothetical protein 0.0166 0.0414 0.0433
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0314 0.0809 0.0847
Brugia malayi Nuclear hormone receptor-like 1 0.0314 0.0809 0.0847
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0314 0.0809 0.1344
Onchocerca volvulus Bile acid receptor homolog 0.0314 0.0809 0.0809
Echinococcus granulosus retinoic acid receptor rxr beta a 0.227 0.6025 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0166 0.0414 0.0687

Activities

Activity type Activity value Assay description Source Reference
clogP = 0.13 Calculated partition coefficient (clogP) (SlogP) ChEMBL. 11784145
clogP = 0.53 Calculated partition coefficient (clogP) ChEMBL. 11784145
IC50 (functional) = 10.6 uM Activity against lymphocytic murine leukemia cell line L1210 using MTS/PES microculture tetrazolium assay ChEMBL. 11784145
IC50 (functional) = 10.6 uM Activity against lymphocytic murine leukemia cell line L1210 using MTS/PES microculture tetrazolium assay ChEMBL. 11784145
IC50 (functional) = 10.6 uM Antiproliferative activity against mouse L1210 cells after 24 hrs by MTS assay ChEMBL. 23673213
IC50 (functional) = 28 uM Antiproliferative activity against hydroxyurea-resistant human KB cells after 24 hrs by MTS assay ChEMBL. 23673213

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 11784145

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

1 literature reference was collected for this gene.

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