Detailed information for compound 1372469

Basic information

Technical information
  • TDR Targets ID: 1372469
  • Name: 3-(4-chlorophenyl)-N-[(2-propyltetrazol-5-yl) carbamothioyl]prop-2-enamide
  • MW: 350.827 | Formula: C14H15ClN6OS
  • H donors: 2 H acceptors: 4 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1nnc(n1)NC(=S)NC(=O)/C=C/c1ccc(cc1)Cl
  • InChi: 1S/C14H15ClN6OS/c1-2-9-21-19-13(18-20-21)17-14(23)16-12(22)8-5-10-3-6-11(15)7-4-10/h3-8H,2,9H2,1H3,(H2,16,17,19,22,23)/b8-5+
  • InChiKey: RPEHDXGXEJLCRE-VMPITWQZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-(4-chlorophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
  • 3-(4-chlorophenyl)-N-[[(2-propyl-5-tetrazolyl)amino]-thioxomethyl]prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-[[(2-propyl-5-tetrazolyl)amino]-thioxomethyl]prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-[(2-propyltetrazol-5-yl)thiocarbamoyl]acrylamide
  • 3-(4-chlorophenyl)-N-[(2-propyltetrazol-5-yl)thiocarbamoyl]acrylamide
  • (E)-3-(4-chlorophenyl)-N-[(2-propyl-1,2,3,4-tetrazol-5-yl)carbamothioyl]prop-2-enamide
  • 3-(4-chlorophenyl)-N-[(2-propyl-1,2,3,4-tetrazol-5-yl)carbamothioyl]prop-2-enamide
  • 1-[(E)-3-(4-Chloro-phenyl)-acryloyl]-3-(2-propyl-2H-tetrazol-5-yl)-thiourea
  • MLS000332750
  • SMR000436080
  • ZINC02393329
  • STK248329

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0031 0.022 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0312 0.0862
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0931 0.3021
Loa Loa (eye worm) hypothetical protein 0.0028 0.0159 0.0518
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.022 0.0609
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.0504 0.1393
Schistosoma mansoni hypothetical protein 0.0079 0.1452 0.4012
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0312 0.0862
Echinococcus multilocularis multidrug resistance protein 1 0.0031 0.022 0.0609
Loa Loa (eye worm) hypothetical protein 0.0031 0.022 0.0715
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.022 0.022
Brugia malayi jmjC domain containing protein 0.0034 0.0312 0.1012
Schistosoma mansoni smdr2 0.0031 0.022 0.0609
Echinococcus multilocularis geminin 0.0164 0.3619 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0031 0.022 0.1751
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.1807 0.1807
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.0504 0.0504
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0504 0.1637
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.0504 0.1393
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.0504 0.1393
Brugia malayi hypothetical protein 0.007 0.1217 0.3952
Echinococcus multilocularis peregrin 0.0032 0.0249 0.0687
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0507 0.0507
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0312 0.0312
Brugia malayi Bromodomain containing protein 0.0032 0.0249 0.0808
Schistosoma mansoni multidrug resistance protein 0.0031 0.022 0.0609
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.022 0.022
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.022 0.022
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.022 0.022
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.0504 0.1393
Onchocerca volvulus Protein ultraspiracle homolog 0.0042 0.0504 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.0504 0.1637
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.0504 0.1393
Brugia malayi jmjC domain containing protein 0.0093 0.1807 0.5867
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.308 0.8511
Leishmania major p-glycoprotein 0.0031 0.022 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.0504 0.1637
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.2521 0.8184
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.0504 0.1393
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0312 0.0862
Brugia malayi nuclear receptor NHR-88 0.0042 0.0504 0.1637
Onchocerca volvulus Bile acid receptor homolog 0.0042 0.0504 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0031 0.022 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.0504 0.1637
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.0504 0.0504
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.0504 0.1393
Entamoeba histolytica hypothetical protein 0.007 0.1217 1
Brugia malayi ABC transporter family protein 0.0031 0.022 0.0715
Plasmodium falciparum multidrug resistance protein 1 0.0031 0.022 0.2356
Loa Loa (eye worm) multidrug resistance protein 3 0.0031 0.022 0.0715
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0031 0.022 0.1751
Schistosoma mansoni coup transcription factor 0.0042 0.0504 0.1393
Loa Loa (eye worm) hypothetical protein 0.0121 0.2521 0.8184
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.0504 0.1393
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0418 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.0504 0.0504
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0504 0.1637
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0159 0.0441
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.0504 0.1637
Echinococcus granulosus geminin 0.0164 0.3619 0.3619
Brugia malayi multidrug resistance protein 3 0.0031 0.022 0.0715
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.1217 0.3363
Schistosoma mansoni hypothetical protein 0.0028 0.0159 0.0441
Entamoeba histolytica hypothetical protein 0.007 0.1217 1
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0418 1
Brugia malayi ecdysteroid receptor 0.0042 0.0504 0.1637
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.1217 0.1217
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0121 0.2521 0.6965
Loa Loa (eye worm) hypothetical protein 0.003 0.0212 0.0688
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0121 0.2521 0.2521
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.308 0.8511
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0042 0.0504 1
Schistosoma mansoni thyroid hormone receptor 0.0042 0.0504 0.1393
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.0504 0.1637
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.0504 0.1393
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0312 0.1012
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.0504 0.1393
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.003 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0049 0.0677 0.2198
Echinococcus multilocularis multidrug resistance protein 1 0.0031 0.022 0.0609
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0443 0.1224
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.022 0.0609
Loa Loa (eye worm) hypothetical protein 0.0031 0.022 0.0715
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0504 0.1637
Schistosoma mansoni nuclear hormone receptor 0.0042 0.0504 0.1393
Echinococcus granulosus peregrin 0.0032 0.0249 0.0249
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0504 0.1637
Brugia malayi nuclear hormone receptor 0.0042 0.0504 0.1637
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0031 0.022 0.1751
Schistosoma mansoni thyroid hormone receptor 0.0042 0.0504 0.1393
Schistosoma mansoni multidrug resistance protein 0.0031 0.022 0.0609
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.0504 0.1637
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.0504 0.1637
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.0504 0.0504
Echinococcus multilocularis ATP binding cassette sub family B 0.003 0.0212 0.0585
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0443 0.0443
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.0504 0.1393
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.0504 0.1637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.0504 0.1637
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0507 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.0504 0.1637
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.0504 0.1393
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.0504 0.1637
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.0504 0.1637
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0507 1
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.0504 0.0504
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.0504 0.1637
Echinococcus multilocularis FTZ F1 alpha 0.0121 0.2521 0.6965
Schistosoma mansoni hypothetical protein 0.0164 0.3619 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.0504 0.1637
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.0504 0.1393
Loa Loa (eye worm) acetyltransferase 0.0143 0.308 1
Onchocerca volvulus 0.0031 0.022 0.1766
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0159 0.0441
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0159 0.0159
Entamoeba histolytica hypothetical protein 0.007 0.1217 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.0504 0.0504
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0031 0.022 0.5
Schistosoma mansoni transcription factor LCR-F1 0.007 0.1217 0.3363
Schistosoma mansoni hypothetical protein 0.007 0.1217 0.3363
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0159 0.0518
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.0504 0.1637
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.022 0.0609
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0507 1
Entamoeba histolytica hypothetical protein 0.007 0.1217 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.0504 0.1393
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.022 0.0609
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0418 0.1981
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0121 0.2521 0.6965
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.022 0.022
Brugia malayi PHD-finger family protein 0.0028 0.0159 0.0518
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.0504 0.0504
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.0504 0.1637
Onchocerca volvulus 0.0042 0.0504 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.2978 0.2978
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.0504 0.1637
Schistosoma mansoni jumonji domain containing protein 0.0074 0.132 0.3647
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.308 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Schistosoma mansoni hypothetical protein 0.0164 0.3619 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Loa Loa (eye worm) hypothetical protein 0.0042 0.0504 0.1637
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.022 0.022
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0507 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.022 0.0609
Brugia malayi steroid hormone receptor 0.0042 0.0504 0.1637
Schistosoma mansoni multidrug resistance protein 0.0031 0.022 0.0609
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.2521 0.8184
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0507 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0031 0.022 0.0715
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.1807 0.4994
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.0504 0.1393
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.0504 0.1637

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 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) = 5.0119 um PUBCHEM_BIOASSAY: 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 Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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