Detailed information for compound 79401

Basic information

Technical information
  • TDR Targets ID: 79401
  • Name: 1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine
  • MW: 290.723 | Formula: C10H11ClN2O4S
  • H donors: 0 H acceptors: 4 LogP: 2.02 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCC1
  • InChi: 1S/C10H11ClN2O4S/c11-9-4-3-8(7-10(9)13(14)15)18(16,17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
  • InChiKey: BYKGYPUOJVMANL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-chloro-3-nitro-phenyl)sulfonylpyrrolidine
  • ZINC03885257
  • 11W-0235

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vascular cell adhesion molecule 1 Starlite/ChEMBL 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
Brugia malayi metabotropic glutamate receptor type 2 0.005 0.0916 0.3006
Loa Loa (eye worm) glutamate receptor 0.004 0.0639 0.1625
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0364 1 1
Echinococcus granulosus phospholipase A 2 activating protein 0.0036 0.0512 0.0358
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0116 0.2831 0.3092
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0123 0.3048 1
Brugia malayi Excitatory amino acid transporter 0.0123 0.3048 1
Brugia malayi Cache domain containing protein 0.0073 0.1598 0.5242
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0092 0.215 0.7053
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.3048 0.2935
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.3086 0.2974
Echinococcus granulosus excitatory amino acid transporter 2 0.0123 0.3048 0.2935
Leishmania major hypothetical protein, conserved 0.0036 0.0512 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 0.0322 0.8797 0.8778
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0123 0.3048 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0055 0.1061 0.0916
Loa Loa (eye worm) WD domain-containing protein 0.0024 0.0175 0.005
Echinococcus multilocularis excitatory amino acid transporter 3 0.0123 0.3048 0.2935
Echinococcus multilocularis thyroid hormone receptor alpha 0.0148 0.3767 0.3665
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0026 0.0235 0.0255
Brugia malayi WD domain containing protein 0.0036 0.0512 0.1679
Echinococcus granulosus excitatory amino acid transporter 2 0.0123 0.3048 0.2935
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.016 0.0525
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0123 0.3048 0.2935
Schistosoma mansoni thyroid hormone receptor 0.0148 0.3767 0.4176
Brugia malayi ecdysteroid receptor 0.0024 0.016 0.0525
Echinococcus granulosus neutral amino acid transporter A 0.0123 0.3048 0.2935
Trypanosoma brucei WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0024 0.0175 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0123 0.3048 0.2935
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.016 0.0525
Schistosoma mansoni metabotropic glutamate receptor 0.005 0.0916 0.0875
Loa Loa (eye worm) hypothetical protein 0.0024 0.0175 0.005
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.016 0.0525
Echinococcus granulosus metabotropic glutamate receptor 5 0.0125 0.3108 0.2996
Schistosoma mansoni hypothetical protein 0.0167 0.4321 0.4818
Loa Loa (eye worm) glutamate receptor 0.0102 0.2427 0.769
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.016 0.0525
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.1793 0.1891
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0322 0.8797 0.8778
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.016 0.0525
Toxoplasma gondii PUL domain-containing protein 0.0036 0.0512 0.5
Entamoeba histolytica hypothetical protein 0.0023 0.0154 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0123 0.3048 0.2935
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.016 0.0525
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.016 0.0525
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0123 0.3048 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0322 0.8797 0.8778
Echinococcus granulosus Excitatory amino acid transporter 0.0123 0.3048 0.2935
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.016 0.0525
Brugia malayi Receptor family ligand binding region containing protein 0.0026 0.0235 0.0771
Echinococcus multilocularis Excitatory amino acid transporter 0.0123 0.3048 0.2935
Schistosoma mansoni hypothetical protein 0.0125 0.3086 0.3388
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.016 0.0525
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0085 0.1948 0.1818
Brugia malayi nuclear receptor NHR-88 0.0024 0.016 0.0525
Loa Loa (eye worm) hypothetical protein 0.0125 0.3108 1
Chlamydia trachomatis glutamate symporter 0.0123 0.3048 1
Trichomonas vaginalis phospholipase A-2-activating protein, putative 0.0036 0.0512 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0055 0.1061 0.0916
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.3048 0.2935
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.016 0.0525
Echinococcus granulosus sodium:dicarboxylate symporter 0.0123 0.3048 0.2935
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.3048 0.2935
Echinococcus multilocularis excitatory amino acid transporter 2 0.0123 0.3048 0.2935
Schistosoma mansoni alkaline phosphatase 0.0322 0.8797 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0123 0.3048 0.2935
Schistosoma mansoni metabotropic glutamate receptor 0.0085 0.1948 0.2071
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0159 0.4069 0.4526
Echinococcus granulosus alkaline phosphatase 0.0322 0.8797 0.8778
Schistosoma mansoni phospholipase A-2-activating protein 0.0024 0.0175 0.0017
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0026 0.0235 0.0255
Echinococcus multilocularis phospholipase A 2 activating protein 0.0036 0.0512 0.0358
Schistosoma mansoni alkaline phosphatase 0.0322 0.8797 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.016 0.0525
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0125 0.3108 0.2996
Echinococcus granulosus metabotropic glutamate receptor 2 0.0085 0.1948 0.1818
Plasmodium falciparum polyubiquitin binding protein, putative 0.0036 0.0512 0.5
Echinococcus granulosus neutral amino acid transporter 0.0123 0.3048 0.2935
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0165 0.4264 0.4171
Schistosoma mansoni serine-rich repeat protein 0.0085 0.1951 0.2073
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.016 0.0525
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.016 0.0525
Schistosoma mansoni hypothetical protein 0.0051 0.0961 0.0928
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0322 0.8797 0.8778
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0055 0.1061 0.1043
Loa Loa (eye worm) hypothetical protein 0.0073 0.1598 0.4877
Echinococcus granulosus Excitatory amino acid transporter 0.0123 0.3048 0.2935
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0123 0.3048 0.2935
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0036 0.0512 0.5
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0036 0.0512 0.5
Schistosoma mansoni hypothetical protein 0.0085 0.1951 0.2073
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0123 0.3048 0.3344
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.016 0.0525
Treponema pallidum glutamate/aspartate transporter 0.0055 0.1061 0.5
Schistosoma mansoni thyroid hormone receptor 0.0148 0.3767 0.4176
Brugia malayi steroid hormone receptor 0.0024 0.016 0.0525
Echinococcus multilocularis excitatory amino acid transporter 2 0.0123 0.3048 0.2935
Echinococcus granulosus voltage dependent calcium channel subunit 0.0165 0.4264 0.4171
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.016 0.0525
Loa Loa (eye worm) excitatory amino acid transporter 0.0123 0.3048 0.9797
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0055 0.1061 0.1043
Brugia malayi nuclear hormone receptor 0.0024 0.016 0.0525
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0322 0.8797 0.8778
Treponema pallidum glutamate transporter 0.0055 0.1061 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0322 0.8797 0.8778
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.016 0.0525
Brugia malayi Metabotropic glutamate receptor precursor. 0.0102 0.2427 0.7962
Loa Loa (eye worm) hypothetical protein 0.0026 0.0235 0.0255
Echinococcus multilocularis alkaline phosphatase 0.0322 0.8797 0.8778
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.3086 0.2974

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Ability to inhibit expression of Vascular cell adhesion molecule 1 ChEMBL. 11459640
IC50 (binding) = 4 uM Ability to inhibit expression of Vascular cell adhesion molecule 1 ChEMBL. 11459640

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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