Detailed information for compound 1451475

Basic information

Technical information
  • TDR Targets ID: 1451475
  • Name: N-(3-chloro-4-methoxyphenyl)-2-[4-(4-chloroph enyl)sulfonylpiperazin-1-yl]acetamide
  • MW: 458.359 | Formula: C19H21Cl2N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Cl)NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C19H21Cl2N3O4S/c1-28-18-7-4-15(12-17(18)21)22-19(25)13-23-8-10-24(11-9-23)29(26,27)16-5-2-14(20)3-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,25)
  • InChiKey: KBXATQMIVDZPHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-chloro-4-methoxy-phenyl)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
  • N-(3-chloro-4-methoxyphenyl)-2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]acetamide
  • N-(3-chloro-4-methoxy-phenyl)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanamide
  • EU-0032992
  • MLS000863029
  • MLS000047390
  • N-(3-chloro-4-methoxyphenyl)-2-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}acetamide
  • SMR000033401

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma mansoni choline o-acyltransferase 0.0141 0.0785 0.4861
Brugia malayi latrophilin 2 splice variant baaae 0.025 0.1615 0.1577
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0141 0.0785 0.0744
Loa Loa (eye worm) hypothetical protein 0.025 0.1615 0.1317
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0767 0.5555 1
Toxoplasma gondii LsmAD domain-containing protein 0.0084 0.0352 1
Schistosoma mansoni hypothetical protein 0.0116 0.0593 0.3676
Brugia malayi hypothetical protein 0.1255 0.9274 0.927
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0767 0.5555 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0116 0.0593 0.026
Loa Loa (eye worm) hypothetical protein 0.1255 0.9274 0.9248
Plasmodium falciparum ataxin-2 like protein, putative 0.0084 0.0352 1
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.0785 0.0848
Onchocerca volvulus 0.1255 0.9274 1
Brugia malayi hypothetical protein 0.0054 0.0126 0.0082
Echinococcus multilocularis choline O acetyltransferase 0.0141 0.0785 0.1413
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0141 0.0785 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0141 0.0785 0.0458
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0083 0.0343 0.0617
Loa Loa (eye worm) hypothetical protein 0.0116 0.0593 0.026
Brugia malayi hypothetical protein 0.0084 0.0352 0.0309
Leishmania major carnitine/choline acetyltransferase, putative 0.0141 0.0785 0.0848
Brugia malayi Latrophilin receptor protein 2 0.0116 0.0593 0.0551
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0343 0.0617
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.0785 0.0848
Entamoeba histolytica hypothetical protein 0.0043 0.0044 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.0141 0.0785 0.0848
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0767 0.5555 1
Entamoeba histolytica hypothetical protein 0.0043 0.0044 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.1578 0.1279
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0083 0.0343 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0365 0.2494 0.2461
Loa Loa (eye worm) hypothetical protein 0.0141 0.0785 0.0458
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.0785 0.0848
Brugia malayi Isocitrate dehydrogenase 0.0083 0.0343 0.03
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0141 0.0785 0.0848
Leishmania major hypothetical protein, conserved 0.0084 0.0352 0.0018
Schistosoma mansoni hypothetical protein 0.0043 0.0044 0.0275
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0199 0.1231 0.0525
Plasmodium vivax ataxin-2 like protein, putative 0.0084 0.0352 1
Brugia malayi Choline O-acetyltransferase 0.0141 0.0785 0.0744
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0141 0.0785 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0141 0.0785 0.0458
Echinococcus multilocularis isocitrate dehydrogenase 0.0083 0.0343 0.0617
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0141 0.0785 0.0744
Entamoeba histolytica hypothetical protein 0.0043 0.0044 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0141 0.0785 0.1413
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0767 0.5555 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0141 0.0785 1
Brugia malayi MH2 domain containing protein 0.0245 0.1578 0.1541
Schistosoma mansoni hypothetical protein 0.0116 0.0593 0.3676
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0044 0.008
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.0785 0.0848
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0116 0.0593 0.0551
Echinococcus multilocularis GPCR, family 2 0.0116 0.0593 0.1068
Loa Loa (eye worm) hypothetical protein 0.0365 0.2494 0.2228
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0116 0.0593 0.1068
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0767 0.5555 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0343 0.0617
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0141 0.0785 0.0848
Brugia malayi N-terminal motif family protein 0.0199 0.1231 0.1192
Loa Loa (eye worm) hypothetical protein 0.0199 0.1231 0.092
Trypanosoma cruzi PAB1-binding protein , putative 0.0084 0.0352 0.0018
Schistosoma mansoni choline o-acyltransferase 0.0141 0.0785 0.4861
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.0785 0.0848
Schistosoma mansoni hypothetical protein 0.0116 0.0593 0.3676
Trypanosoma brucei hypothetical protein, conserved 0.0141 0.0785 1
Brugia malayi isocitrate dehydrogenase 0.0083 0.0343 0.03
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0141 0.0785 0.0848
Loa Loa (eye worm) hypothetical protein 0.1351 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0116 0.0593 0.1068
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0141 0.0785 0.0848
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.1578 0.1279
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0365 0.2494 0.2461
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0141 0.0785 1
Brugia malayi Choline O-acetyltransferase 0.0141 0.0785 0.0744
Schistosoma mansoni hypothetical protein 0.0116 0.0593 0.3676
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0116 0.0593 0.1068
Trypanosoma brucei PAB1-binding protein , putative 0.0084 0.0352 0.0214
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0116 0.0593 0.1068
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0044 0.008
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0141 0.0785 0.0848
Loa Loa (eye worm) hypothetical protein 0.0084 0.0352 0.001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0343 0.0617
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0141 0.0785 0.1413
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0141 0.0785 0.0848
Echinococcus granulosus GPCR family 2 0.0116 0.0593 0.1068
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0083 0.0343 0.2123
Entamoeba histolytica hypothetical protein 0.0043 0.0044 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0365 0.2494 0.2228
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0083 0.0343 0.0617
Schistosoma mansoni hypothetical protein 0.025 0.1615 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0044 0.0275
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0141 0.0785 0.0458
Echinococcus granulosus choline O acetyltransferase 0.0141 0.0785 0.1413
Trypanosoma cruzi PAB1-binding protein , putative 0.0084 0.0352 0.0018
Plasmodium falciparum ataxin-2 like protein, putative 0.0084 0.0352 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0058 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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 (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) 25.929 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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