Detailed information for compound 1472491

Basic information

Technical information
  • TDR Targets ID: 1472491
  • Name: 4-chloro-N-(2-pyrimidin-2-ylsulfanylacenaphth en-1-yl)benzenesulfonamide
  • MW: 453.964 | Formula: C22H16ClN3O2S2
  • H donors: 1 H acceptors: 4 LogP: 4.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NC1c2cccc3c2c(C1Sc1ncccn1)ccc3
  • InChi: 1S/C22H16ClN3O2S2/c23-15-8-10-16(11-9-15)30(27,28)26-20-17-6-1-4-14-5-2-7-18(19(14)17)21(20)29-22-24-12-3-13-25-22/h1-13,20-21,26H
  • InChiKey: YUSYZMOUGDECMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-chloro-N-[2-(2-pyrimidinylthio)-1-acenaphthenyl]benzenesulfonamide
  • 4-chloro-N-[2-(pyrimidin-2-ylthio)acenaphthen-1-yl]benzenesulfonamide
  • MLS000547720
  • SMR000172257
  • 4-Chloro-N-[2-(pyrimidin-2-ylsulfanyl)-acenaphthen-1-yl]-benzenesulfonamide
  • BAS 03787162
  • EU-0046050
  • STOCK3S-02564

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Onchocerca volvulus 0.0918 1 1
Brugia malayi TATA binding protein associated factor 0.0095 0.0406 0.0406
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2634 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0095 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0823 0.8892 1
Mycobacterium ulcerans aminopeptidase N PepN 0.027 0.2448 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.027 0.2448 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Loa Loa (eye worm) hypothetical protein 0.0148 0.1023 0.1151
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2229 0.2507
Loa Loa (eye worm) TATA binding protein associated factor 0.0095 0.0406 0.0456
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0175 0.1341 0.4578
Loa Loa (eye worm) peptidase family M1 containing protein 0.0742 0.7957 0.8948
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.027 0.2448 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Echinococcus granulosus aminopeptidase N 0.0918 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.1341 0.1508
Toxoplasma gondii aminopeptidase n, putative 0.0095 0.0406 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.027 0.2448 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1023 0.0644
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.027 0.2448 0.9166
Echinococcus multilocularis geminin 0.0205 0.1684 0.1333
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.027 0.2448 0.2129
Trypanosoma cruzi aminopeptidase, putative 0.027 0.2448 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.027 0.2448 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1023 0.1151
Brugia malayi hypothetical protein 0.0148 0.1023 0.1023
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.027 0.2448 1
Onchocerca volvulus 0.0286 0.2634 0.2323
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.027 0.2448 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1023 0.0644
Brugia malayi Peptidase family M1 containing protein 0.0095 0.0406 0.0406
Brugia malayi Peptidase family M1 containing protein 0.027 0.2448 0.2448
Loa Loa (eye worm) hypothetical protein 0.0648 0.685 0.7703
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0095 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0406 0.0456
Echinococcus granulosus geminin 0.0205 0.1684 0.1333
Toxoplasma gondii aminopeptidase N protein 0.0095 0.0406 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0095 0.0406 0.0456
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0175 0.1341 0.0975
Loa Loa (eye worm) aminopeptidase N 0.027 0.2448 0.2753
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0175 0.1341 0.4578
Loa Loa (eye worm) hypothetical protein 0.0095 0.0406 0.0456
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0095 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0406 0.0456
Schistosoma mansoni hypothetical protein 0.0205 0.1684 0.6261
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.027 0.2448 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.027 0.2448 0.9166
Entamoeba histolytica aminopeptidase, putative 0.027 0.2448 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1684 0.6261
Toxoplasma gondii aminopeptidase N, putative 0.0095 0.0406 0.5
Echinococcus multilocularis aminopeptidase N 0.0918 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2229 0.2229
Onchocerca volvulus 0.027 0.2448 0.2129
Brugia malayi hypothetical protein 0.0095 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0175 0.1341 0.1508
Trypanosoma brucei Aminopeptidase M1, putative 0.027 0.2448 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Brugia malayi hypothetical protein 0.027 0.2448 0.2448
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.2448 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0095 0.0406 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.027 0.2448 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 29.0929 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
Potency (functional) = 31.6228 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) = 31.6228 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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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