Detailed information for compound 1267063

Basic information

Technical information
  • TDR Targets ID: 1267063
  • Name: 1-[(4-chlorophenyl)-phenylmethyl]-4-[(3,5-dim ethyl-1,2-oxazol-4-yl)sulfonyl]piperazine
  • MW: 445.962 | Formula: C22H24ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)S(=O)(=O)c1c(C)onc1C
  • InChi: 1S/C22H24ClN3O3S/c1-16-22(17(2)29-24-16)30(27,28)26-14-12-25(13-15-26)21(18-6-4-3-5-7-18)19-8-10-20(23)11-9-19/h3-11,21H,12-15H2,1-2H3
  • InChiKey: HZUDDTCXAGPNJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-chlorophenyl)-phenyl-methyl]-4-(3,5-dimethylisoxazol-4-yl)sulfonyl-piperazine
  • 1-[(4-chlorophenyl)-phenylmethyl]-4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]piperazine
  • 1-[(4-chlorophenyl)-phenyl-methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine
  • MLS000878282
  • MLS000116783
  • SMR000093742

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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 donovani aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Schistosoma japonicum Aldehyde dehydrogenase X, 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
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0296 0.2569 0.2461
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0296 0.2569 0.6899
Brugia malayi conserved hypotetical protein 0.0136 0.0824 0.1932
Schistosoma mansoni steroid hormone receptor ad4bp 0.0296 0.2569 0.5394
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Schistosoma mansoni retinoid-x-receptor (RXR) 0.016 0.109 0.2106
Schistosoma mansoni retinoic acid receptor RXR 0.0396 0.3659 0.7818
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0296 0.2569 0.6899
Schistosoma mansoni nuclear hormone receptor 0.0136 0.0824 0.1514
Brugia malayi nuclear hormone receptor 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0296 0.2569 0.5394
Loa Loa (eye worm) DR-78 0.0136 0.0824 0.1932
Brugia malayi hypothetical protein 0.016 0.109 0.2555
Brugia malayi nuclear receptor RXR 0.016 0.109 0.2555
Brugia malayi nuclear receptor NHR-88 0.0296 0.2569 0.6023
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0296 0.2569 0.6899
Brugia malayi tailless protein 0.0136 0.0824 0.1932
Loa Loa (eye worm) TK/INSR protein kinase 0.0127 0.0724 0.1697
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0296 0.2569 0.2461
Brugia malayi orphan nuclear receptor NR2E1 0.0136 0.0824 0.1932
Brugia malayi Nuclear hormone receptor-like 1 0.016 0.109 0.2555
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Echinococcus multilocularis nuclear receptor nhr 48 0.0136 0.0824 0.0691
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Echinococcus granulosus Nuclear hormone receptor HR96 0.0136 0.0824 0.1937
Loa Loa (eye worm) steroid hormone receptor 0.0296 0.2569 0.6023
Brugia malayi nuclear hormone receptor family member odr-7 0.0136 0.0824 0.1932
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0296 0.2569 0.2461
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0396 0.3659 1
Schistosoma mansoni tyrosine kinase 0.0127 0.0724 0.1292
Loa Loa (eye worm) hypothetical protein 0.016 0.109 0.2555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0296 0.2569 0.6023
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0136 0.0824 0.1514
Echinococcus granulosus insulin receptor 0.0127 0.0724 0.1653
Brugia malayi ecdysone receptor 0.0136 0.0824 0.1932
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0296 0.2569 0.6899
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.016 0.109 0.0961
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0296 0.2569 0.6023
Loa Loa (eye worm) nuclear receptor NHR-67 0.0136 0.0824 0.1932
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.016 0.109 0.2106
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0296 0.2569 0.6023
Brugia malayi Nuclear hormone receptor-like 1 0.016 0.109 0.2555
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Echinococcus granulosus Nuclear hormone receptor HR96 0.0136 0.0824 0.1937
Schistosoma mansoni RAR-like nuclear receptor 0.0296 0.2569 0.5394
Schistosoma mansoni zinc finger protein 0.0136 0.0824 0.1514
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0296 0.2569 0.5394
Schistosoma mansoni nuclear receptor nhr-48 0.0136 0.0824 0.1514
Brugia malayi Steroid receptor seven-up type 2 0.0296 0.2569 0.6023
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Echinococcus granulosus nuclear receptor nhr 48 0.0136 0.0824 0.1937
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0296 0.2569 0.6899
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0296 0.2569 0.2461
Schistosoma mansoni tyrosine kinase 0.0127 0.0724 0.1292
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0296 0.2569 0.6023
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0296 0.2569 0.5394
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0452 0.4265 1
Schistosoma mansoni nuclear hormone receptor 0.0296 0.2569 0.5394
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2367 1
Brugia malayi nuclear hormone receptor 0.0352 0.3172 0.7439
Loa Loa (eye worm) hypothetical protein 0.0069 0.0097 0.0227
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Onchocerca volvulus 0.0296 0.2569 0.4263
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0296 0.2569 0.6023
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0296 0.2569 0.2461
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0296 0.2569 0.6023
Brugia malayi nuclear receptor RXR 0.0136 0.0824 0.1932
Schistosoma mansoni thyroid hormone receptor 0.0296 0.2569 0.5394
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0136 0.0824 0.0691
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.016 0.109 0.2693
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0487 0.464 1
Brugia malayi steroid hormone receptor 0.0296 0.2569 0.6023
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0296 0.2569 0.5394
Loa Loa (eye worm) hypothetical protein 0.016 0.109 0.2555
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0127 0.0724 0.059
Schistosoma mansoni nuclear receptor 0.0136 0.0824 0.1514
Brugia malayi Protein kinase domain containing protein 0.0127 0.0724 0.1697
Loa Loa (eye worm) nuclear hormone receptor 0.0136 0.0824 0.1932
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0296 0.2569 0.5394
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0296 0.2569 0.6023
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0127 0.0724 0.1653
Echinococcus multilocularis ecdysone induced protein 78C 0.0296 0.2569 0.2461
Schistosoma mansoni nuclear hormone receptor 0.0136 0.0824 0.1514
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0296 0.2569 0.6023
Schistosoma mansoni coup transcription factor 0.0296 0.2569 0.5394
Loa Loa (eye worm) hypothetical protein 0.0296 0.2569 0.6023
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0352 0.3172 0.7439
Loa Loa (eye worm) hypothetical protein 0.016 0.109 0.2555
Onchocerca volvulus Protein ultraspiracle homolog 0.0296 0.2569 0.4263
Brugia malayi hypothetical protein 0.016 0.109 0.2555
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0296 0.2569 0.6023
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0136 0.0824 0.1937
Echinococcus multilocularis insulin receptor 0.0127 0.0724 0.059
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0296 0.2569 0.6023
Brugia malayi Nuclear hormone receptor E75 0.0136 0.0824 0.1932
Schistosoma mansoni thyroid hormone receptor 0.0296 0.2569 0.5394
Brugia malayi nuclear receptor NHR-88 0.0136 0.0824 0.1932
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0136 0.0824 0.1937
Schistosoma mansoni nuclear receptor 0.0136 0.0824 0.1514
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0512 0.4917 1
Brugia malayi hypothetical protein 0.0136 0.0824 0.1932
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0136 0.0824 0.1932
Brugia malayi Nuclear hormone receptor E75 0.0136 0.0824 0.1932
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0296 0.2569 0.6023
Echinococcus granulosus thyroid hormone receptor alpha 0.0136 0.0824 0.1937
Brugia malayi ecdysteroid receptor 0.0452 0.4265 1
Brugia malayi Protein kinase domain containing protein 0.007 0.0108 0.0253
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0296 0.2569 0.6023
Echinococcus multilocularis FTZ F1 alpha 0.0296 0.2569 0.2461
Loa Loa (eye worm) hypothetical protein 0.016 0.109 0.2555
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Brugia malayi hypothetical protein 0.0136 0.0824 0.1932
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0296 0.2569 0.2461
Onchocerca volvulus Bile acid receptor homolog 0.0452 0.4265 0.8406
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0136 0.0824 0.0691
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.016 0.109 0.2555
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0296 0.2569 0.6023
Echinococcus granulosus ecdysone induced protein 78C 0.0296 0.2569 0.6899
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Echinococcus multilocularis thyroid hormone receptor alpha 0.0296 0.2569 0.2461
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0136 0.0824 0.0691
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0296 0.2569 0.6023
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0296 0.2569 0.6023
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0296 0.2569 0.5394
Loa Loa (eye worm) hypothetical protein 0.0136 0.0824 0.1932
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0296 0.2569 0.6023
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0296 0.2569 0.6023
Echinococcus granulosus FTZ F1 alpha 0.0296 0.2569 0.6899
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0296 0.2569 0.6899
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0236 0.1914 0.1797
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.2569 0.6023
Brugia malayi nuclear receptor NHR-67 0.0136 0.0824 0.1932
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.1693 0.3971
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0136 0.0824 0.0691
Brugia malayi nuclear hormone receptor family member nhr-6 0.0136 0.0824 0.1932
Loa Loa (eye worm) hypothetical protein 0.016 0.109 0.2555

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10.4179 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) 14.581 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 15.8489 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) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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