Detailed information for compound 1330100

Basic information

Technical information
  • TDR Targets ID: 1330100
  • Name: 3-[(4-methylphenyl)methoxy]thiophene-2-carboh ydrazide
  • MW: 262.327 | Formula: C13H14N2O2S
  • H donors: 2 H acceptors: 1 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)c1sccc1OCc1ccc(cc1)C
  • InChi: 1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)8-17-11-6-7-18-12(11)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16)
  • InChiKey: BAEINFNZLWOIJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-methylphenyl)methoxy]-2-thiophenecarbohydrazide
  • 3-(4-methylbenzyl)oxythiophene-2-carbohydrazide
  • Oprea1_810416
  • 3-[(4-methylbenzyl)oxy]-2-thiophenecarbohydrazide
  • MLS000692155
  • SMR000333827
  • ZINC00169873
  • 7D-015

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.017 0.5292 0.5189
Leishmania major GTP-binding protein, putative 0.0021 0.0248 0.0195
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0213 0.2639
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0808 0.0793
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0248 0.0593
Onchocerca volvulus 0.0038 0.0808 0.4724
Toxoplasma gondii ABC1 family protein 0.0038 0.0808 0.3157
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1083 0.2328
Entamoeba histolytica hypothetical protein 0.0023 0.0322 0.1375
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0808 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.051 0.1658
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.202 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1083 0.0888
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.3949 0.3817
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0808 0.3291
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0808 0.3291
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0248 0.0036
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1022 0.4511
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0808 0.3316
Loa Loa (eye worm) hypothetical protein 0.0032 0.0616 0.0412
Brugia malayi RNA binding protein 0.013 0.3949 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.202 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0248 1
Schistosoma mansoni chromobox protein 0.0073 0.2006 0.1832
Plasmodium vivax importin-beta 2, putative 0.0029 0.0507 0.4631
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0808 0.3316
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.202 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1083 0.0888
Echinococcus multilocularis geminin 0.017 0.5292 0.5189
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2006 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0322 0.0606
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0808 0.0793
Brugia malayi Heterochromatin protein 1 0.0073 0.2006 0.4799
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0916 0.7399
Mycobacterium ulcerans beta-lactamase 0.0038 0.0808 0.3291
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0241 0.7713 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Loa Loa (eye worm) beta-lactamase 0.0038 0.0808 0.0607
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Echinococcus granulosus geminin 0.017 0.5292 0.5189
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Echinococcus multilocularis chromobox protein 1 0.0073 0.2006 0.1832
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0808 0.3316
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.202 0.1846
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.202 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0507 0.0301
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0322 0.0606
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0808 1
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.2006 0.1832
Brugia malayi TAR-binding protein 0.013 0.3949 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0248 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0916 0.3922
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1004 0.0808
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1083 0.0888
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0916 0.3922
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1083 0.0888
Mycobacterium ulcerans lipase LipD 0.0038 0.0808 0.3291
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1083 0.0888
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2006 1
Schistosoma mansoni importin beta-1 0.0029 0.0507 0.0301
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0322 0.1829
Onchocerca volvulus 0.0038 0.0808 0.4724
Brugia malayi Importin beta-1 subunit 0.0029 0.0507 0.0788
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.202 0.1846
Brugia malayi beta-lactamase family protein 0.0038 0.0808 0.1592
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0213 0.2639
Trichomonas vaginalis esterase, putative 0.0038 0.0808 0.3316
Brugia malayi chromobox protein homolog 3 0.0041 0.0916 0.1882
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0808 0.0793
Echinococcus granulosus chromobox protein 1 0.0073 0.2006 0.1832
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1022 0.4511
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0808 0.0793
Entamoeba histolytica hypothetical protein 0.0043 0.1004 1
Brugia malayi beta-lactamase family protein 0.0038 0.0808 0.1592
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1083 0.0888
Entamoeba histolytica Ran family GTPase 0.0021 0.0248 0.0446
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0248 0.3075
Schistosoma mansoni tar DNA-binding protein 0.013 0.3949 0.3817
Loa Loa (eye worm) hypothetical protein 0.0029 0.0507 0.0301
Mycobacterium tuberculosis Conserved protein 0.0038 0.0808 0.0793
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 1 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0248 0.0094
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.051 0.1658
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0808 1
Plasmodium falciparum importin beta, putative 0.0029 0.0507 1
Echinococcus multilocularis snurportin 1 0.0308 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1004 0.0808
Schistosoma mansoni tar DNA-binding protein 0.013 0.3949 0.3817
Schistosoma mansoni tar DNA-binding protein 0.013 0.3949 0.3817
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0808 0.0793
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.202 0.1846
Trypanosoma brucei unspecified product 0.002 0.0213 0.2639
Brugia malayi hypothetical protein 0.0043 0.1004 0.2116
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0808 0.0607
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0507 0.6282
Schistosoma mansoni hypothetical protein 0.0043 0.1004 0.0808
Trichomonas vaginalis ran, putative 0.0021 0.0248 0.0197
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0507 0.6282
Echinococcus granulosus tar DNA binding protein 0.013 0.3949 0.3817
Mycobacterium tuberculosis Conserved protein 0.0038 0.0808 0.0793
Entamoeba histolytica hypothetical protein 0.0043 0.1004 1
Schistosoma mansoni ran 0.0021 0.0248 0.0036
Mycobacterium ulcerans hypothetical protein 0.0038 0.0808 0.3291
Brugia malayi RNA recognition motif domain containing protein 0.013 0.3949 1
Echinococcus multilocularis chromobox protein 1 0.0073 0.2006 0.1832
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Echinococcus granulosus chromobox protein 1 0.0073 0.2006 0.1832
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.202 1
Schistosoma mansoni hypothetical protein 0.0308 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.1004 1
Onchocerca volvulus 0.0038 0.0808 0.4724
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0808 0.0607
Brugia malayi RNA, U transporter 1 0.0082 0.2316 0.563
Leishmania major hypothetical protein, conserved 0.0038 0.0808 0.3291
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0248 0.0036
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0808 0.0607
Schistosoma mansoni ran 0.0021 0.0248 0.0036
Loa Loa (eye worm) RNA binding protein 0.013 0.3949 0.3817
Leishmania major importin beta-1 subunit, putative 0.0023 0.0322 0.0602
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0808 0.0793
Entamoeba histolytica hypothetical protein 0.0043 0.1004 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Loa Loa (eye worm) TAR-binding protein 0.013 0.3949 0.3817
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0213 0.2639
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0322 0.0606
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0808 0.3316
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0808 0.0607
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0808 0.5
Schistosoma mansoni chromobox protein 0.0073 0.2006 0.1832
Mycobacterium tuberculosis Conserved protein 0.0038 0.0808 0.0793
Brugia malayi beta-lactamase 0.0038 0.0808 0.1592
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0808 0.3316
Loa Loa (eye worm) hypothetical protein 0.0041 0.0916 0.0718
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1083 0.0888
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0507 0.1462
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639
Echinococcus multilocularis tar DNA binding protein 0.013 0.3949 0.3817
Loa Loa (eye worm) hypothetical protein 0.0038 0.0808 0.0607
Schistosoma mansoni tar DNA-binding protein 0.013 0.3949 0.3817
Schistosoma mansoni hypothetical protein 0.017 0.5292 0.5189
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0808 0.1592
Schistosoma mansoni tar DNA-binding protein 0.013 0.3949 0.3817
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0808 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.1022 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0507 0.0301
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1083 0.0888
Mycobacterium leprae Probable lipase LipE 0.0038 0.0808 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0213 0.2639
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.202 0.2409
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1004 0.0808
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0248 0.0593
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0808 0.0607
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.202 0.1846
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0808 0.0793
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0213 0.2639

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 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) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.6891 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) 18.526 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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