Detailed information for compound 1575129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.851 | Formula: C16H19ClN2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)S(=O)(=O)NC(=O)C1(C)CCN1C(=O)CC1CC1
  • InChi: 1S/C16H19ClN2O4S/c1-16(7-8-19(16)14(20)9-11-5-6-11)15(21)18-24(22,23)13-4-2-3-12(17)10-13/h2-4,10-11H,5-9H2,1H3,(H,18,21)
  • InChiKey: PUCODDBHHMDOOJ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein 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
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0014 0.0234 0.0234
Echinococcus granulosus glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Brugia malayi Carboxylesterase family protein 0.0023 0.0912 0.0695
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0912 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0014 0.0234 0.0234
Echinococcus granulosus acetylcholinesterase 0.0134 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0912 0.0912
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0014 0.0234 0.0234
Brugia malayi Carboxylesterase family protein 0.0134 1 1
Echinococcus multilocularis acetylcholinesterase 0.0134 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0912 0.0912
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0912 0.0912
Onchocerca volvulus 0.0023 0.0912 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Schistosoma mansoni gliotactin 0.0023 0.0912 0.0912
Echinococcus granulosus glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Echinococcus multilocularis glycine receptor subunit beta 0.0014 0.0234 0.0234
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0014 0.0234 0.0234
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0019 0.065 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Echinococcus granulosus neuroligin 0.0023 0.0912 0.0912
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Echinococcus granulosus carboxylesterase 5A 0.0134 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0912 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0014 0.0234 0.0234
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0912 1
Brugia malayi hypothetical protein 0.0023 0.0912 0.0695
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0014 0.0234 0.0234
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0912 0.0912
Echinococcus multilocularis neuroligin 0.0023 0.0912 0.0912
Onchocerca volvulus 0.0023 0.0912 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0014 0.0234 0.0234
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0912 0.0912
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.0912 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0014 0.0234 0.0234
Echinococcus granulosus nmda type glutamate receptor 0.0027 0.1268 0.1268
Brugia malayi Carboxylesterase family protein 0.0023 0.0912 0.0695
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0014 0.0234 0.0234
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0014 0.0234 0.0234
Brugia malayi Carboxylesterase family protein 0.0023 0.0912 0.0695
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0912 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0014 0.0234 0.0234
Echinococcus granulosus glycine receptor subunit beta 0.0014 0.0234 0.0234
Echinococcus multilocularis acetylcholinesterase 0.0134 1 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0912 0.0695
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0014 0.0234 0.0234
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0027 0.1268 0.1268
Loa Loa (eye worm) carboxylesterase 0.0134 1 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0019 0.065 0.5
Onchocerca volvulus 0.0023 0.0912 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0134 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0014 0.0234 0.0234
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0912 0.0912
Loa Loa (eye worm) carboxylesterase 0.0023 0.0912 0.0695
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0912 0.0912
Echinococcus multilocularis glycine receptor subunit beta 0.0014 0.0234 0.0234
Echinococcus granulosus glycine receptor subunit beta 0.0014 0.0234 0.0234
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0134 1 1
Echinococcus multilocularis nAChR subunit 0.0014 0.0234 0.0234
Echinococcus granulosus nAChR subunit 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit 0.0014 0.0234 0.0234
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0019 0.065 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0014 0.0234 0.0234
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.1268 0.1268
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0912 0.0912
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.0912 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0014 0.0234 0.0234
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0912 0.0912
Onchocerca volvulus 0.0023 0.0912 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0014 0.0234 0.0234
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0014 0.0234 0.0234
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0014 0.0234 0.0234
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0912 0.0912
Chlamydia trachomatis glutamine binding protein 0.0019 0.065 0.5
Loa Loa (eye worm) carboxylesterase 0.0023 0.0912 0.0695
Onchocerca volvulus 0.0023 0.0912 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0014 0.0234 0.0234
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Loa Loa (eye worm) hypothetical protein 0.0023 0.0912 0.0695
Echinococcus multilocularis carboxylesterase 5A 0.0134 1 1
Schistosoma mansoni acetylcholinesterase 0.0023 0.0912 0.0912
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0912 0.0912
Echinococcus granulosus acetylcholinesterase 0.0134 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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