Detailed information for compound 1520344

Basic information

Technical information
  • TDR Targets ID: 1520344
  • Name: 1-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfon yl-2,3-dihydroindol-1-yl]propan-1-one
  • MW: 433.952 | Formula: C21H24ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 3.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N1CCN(CC1)c1ccccc1Cl
  • InChi: 1S/C21H24ClN3O3S/c1-2-21(26)25-10-9-16-15-17(7-8-19(16)25)29(27,28)24-13-11-23(12-14-24)20-6-4-3-5-18(20)22/h3-8,15H,2,9-14H2,1H3
  • InChiKey: LSQJPLJZJDPABQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylindolin-1-yl]propan-1-one
  • 1-[5-[[4-(2-chlorophenyl)-1-piperazinyl]sulfonyl]-1-indolinyl]propan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Plasmodium falciparum carbonic anhydrase 0.0572 0.3487 0.5
Onchocerca volvulus 0.0163 0.0823 0.5061
Echinococcus granulosus raf serine:threonine protein kinase 0.0211 0.1135 0.1435
Loa Loa (eye worm) raf kinase 0.0208 0.112 0.1416
Trypanosoma brucei carbonic anhydrase-like protein 0.1252 0.7908 0.5
Echinococcus multilocularis carbonic anhydrase 0.0572 0.3487 0.4409
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1252 0.7908 1
Brugia malayi Raf kinase 0.0203 0.1088 0.1375
Echinococcus granulosus carbonic anhydrase II 0.1252 0.7908 1
Echinococcus multilocularis carbonic anhydrase 0.0572 0.3487 0.4409
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1011 0.6337 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0809 0.5022 0.7358
Schistosoma mansoni carbonic anhydrase 0.0572 0.3487 0.3652
Echinococcus multilocularis raf serine:threonine protein kinase 0.0211 0.1135 0.1435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0065 0.0068
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.3487 0.4409
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1505 0.9547 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.3487 0.4409
Loa Loa (eye worm) hypothetical protein 0.0572 0.3487 0.4409
Brugia malayi Pre-SET motif family protein 0.0251 0.14 0.177
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0572 0.3487 0.4409
Schistosoma mansoni carbonic anhydrase 0.1505 0.9547 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.14 0.177
Schistosoma mansoni hypothetical protein 0.0572 0.3487 0.3652
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0065 0.0082
Schistosoma mansoni serine/threonine protein kinase 0.0211 0.1135 0.1189
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1252 0.7908 0.8284
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1252 0.7908 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1252 0.7908 0.5
Echinococcus multilocularis carbonic anhydrase 0.0572 0.3487 0.4409
Loa Loa (eye worm) carbonic anhydrase 3 0.1252 0.7908 1
Loa Loa (eye worm) TKL/MLK/HH498 protein kinase 0.0163 0.0823 0.104
Trichomonas vaginalis conserved hypothetical protein 0.1574 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0065 0.0082
Leishmania major carbonic anhydrase family protein, putative 0.1505 0.9547 1
Echinococcus multilocularis carbonic anhydrase II 0.1252 0.7908 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0065 0.0082
Toxoplasma gondii hypothetical protein 0.0572 0.3487 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.3487 0.4409
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1252 0.7908 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0572 0.3487 0.4409
Onchocerca volvulus 0.0286 0.1625 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.012 0.0546 0.069
Echinococcus granulosus carbonic anhydrase 0.0572 0.3487 0.4409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0065 0.0082
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0572 0.3487 0.4409
Trichomonas vaginalis conserved hypothetical protein 0.1574 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.3487 0.3652
Brugia malayi Protein kinase domain containing protein 0.0163 0.0823 0.104
Echinococcus granulosus carbonic anhydrase 0.0572 0.3487 0.4409
Echinococcus granulosus carbonic anhydrase 0.0572 0.3487 0.4409
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.3487 0.3652
Loa Loa (eye worm) hypothetical protein 0.0572 0.3487 0.4409
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0065 0.0068
Loa Loa (eye worm) hypothetical protein 0.0572 0.3487 0.4409
Onchocerca volvulus Putative sulfate transporter 0.0212 0.1145 0.7047
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1252 0.7908 0.8284
Onchocerca volvulus 0.0212 0.1145 0.7047
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0941 0.5884 0.9089
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1252 0.7908 1
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0065 0.0068
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0065 0.0082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0065 0.0082
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.3487 0.3652
Entamoeba histolytica carbonic anhydrase, putative 0.1505 0.9547 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) 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) 18.526 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) 100 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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