Detailed information for compound 1266527

Basic information

Technical information
  • TDR Targets ID: 1266527
  • Name: 4-[(3-fluorophenyl)methyl]-N-(2-phenylethyl)p iperazine-1-carbothioamide
  • MW: 357.488 | Formula: C20H24FN3S
  • H donors: 0 H acceptors: 0 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=NCCc1ccccc1)S
  • InChi: 1S/C20H24FN3S/c21-19-8-4-7-18(15-19)16-23-11-13-24(14-12-23)20(25)22-10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,22,25)
  • InChiKey: MQIREAFNAHBSLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(3-fluorophenyl)methyl]-N-(2-phenylethyl)-1-piperazinecarbothioamide
  • 4-(3-fluorobenzyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
  • 4-(3-fluorobenzyl)-N-(2-phenylethyl)-1-piperazinecarbothioamide
  • MLS000625189
  • SMR000293986

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Candida albicans aldehyde dehydrogenase 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Schistosoma mansoni 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, 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
Toxoplasma gondii aldehyde dehydrogenase 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans 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
Candida albicans Mitochondrial 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
Neospora caninum hypothetical protein 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 tuberculosis Probable aldehyde dehydrogenase 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Loa Loa (eye worm) hypothetical protein 0.0129 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0244 1 1
Brugia malayi nuclear hormone receptor 0.0244 1 1
Schistosoma mansoni coup transcription factor 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0244 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0244 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0244 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0244 1 1
Schistosoma mansoni thyroid hormone receptor 0.0244 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0129 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0244 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0244 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0244 1 1
Brugia malayi hypothetical protein 0.0129 0.1071 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0244 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0244 1 1
Brugia malayi nuclear receptor RXR 0.0129 0.1071 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0244 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0244 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0244 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Schistosoma mansoni nuclear hormone receptor 0.0244 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0129 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1071 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0244 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0244 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0129 0.1071 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0244 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0244 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0244 1 1
Brugia malayi steroid hormone receptor 0.0244 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0244 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0129 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0244 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0244 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0244 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0244 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0244 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0244 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0244 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0129 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0244 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0244 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0244 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0244 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0244 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0244 1 1
Brugia malayi nuclear receptor NHR-88 0.0244 1 1
Echinococcus granulosus FTZ F1 alpha 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1071 0.1071
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0244 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0244 1 1
Brugia malayi hypothetical protein 0.0129 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0129 0.1071 0.1071
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0244 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0244 1 1
Onchocerca volvulus 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0244 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0129 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0244 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0244 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0244 1 1
Schistosoma mansoni thyroid hormone receptor 0.0244 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) = 11.2202 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) 20.5962 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) 37.933 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) 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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