Detailed information for compound 1683150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.914 | Formula: C19H22ClN3O3S
  • H donors: 1 H acceptors: 5 LogP: 3.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](c1ccc(c(c1)Cl)S(=O)(=O)C)CC1CCCC1)Nc1cnccn1
  • InChi: 1S/C19H22ClN3O3S/c1-27(25,26)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)19(24)23-18-12-21-8-9-22-18/h6-9,11-13,15H,2-5,10H2,1H3,(H,22,23,24)/t15-/m1/s1
  • InChiKey: QULLOTSYPAOTIW-OAHLLOKOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hexokinase 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1632 0.5
Onchocerca volvulus Peroxidasin homolog 0.0073 0.3395 0.3395
Echinococcus granulosus peroxidasin 0.0073 0.3395 0.3395
Brugia malayi Animal haem peroxidase family protein 0.0073 0.3395 0.3395
Onchocerca volvulus 0.0073 0.3395 0.3395
Echinococcus granulosus hexokinase 0.0192 1 1
Echinococcus multilocularis hexokinase 0.0192 1 1
Loa Loa (eye worm) hexokinase 0.0192 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0073 0.3395 0.3395
Echinococcus multilocularis hexokinase type 2 0.0192 1 1
Brugia malayi Animal haem peroxidase family protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0131 0.6605 0.6605
Trypanosoma brucei hexokinase, putative 0.0192 1 0.5
Brugia malayi hypothetical protein 0.008 0.3743 0.3743
Plasmodium vivax hexokinase, putative 0.0192 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Brugia malayi Peroxidasin 0.0073 0.3395 0.3395
Onchocerca volvulus Dual oxidase homolog 0.0073 0.3395 0.3395
Echinococcus granulosus hexokinase type 2 0.0192 1 1
Trypanosoma brucei hexokinase 0.0192 1 0.5
Echinococcus granulosus hexokinase 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0039 0.0039
Trypanosoma cruzi hexokinase, putative 0.0192 1 0.5
Onchocerca volvulus 0.0073 0.3395 0.3395
Toxoplasma gondii hexokinase 0.0192 1 0.5
Entamoeba histolytica hexokinase 2 0.0192 1 1
Trypanosoma brucei hexokinase 0.0192 1 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1795 0.1795
Brugia malayi Hexokinase family protein 0.006 0.2626 0.2626
Onchocerca volvulus 0.0192 1 1
Schistosoma mansoni hypothetical protein 0.0082 0.3897 0.3897
Onchocerca volvulus Peroxidase homolog 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Brugia malayi Animal haem peroxidase family protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Treponema pallidum hexokinase (hxk) 0.0192 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0073 0.3395 0.3395
Loa Loa (eye worm) hexokinase 0.006 0.2626 0.2626
Loa Loa (eye worm) hypothetical protein 0.0039 0.1468 0.1468
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0099 0.4797 0.4797
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.4951 0.4951
Onchocerca volvulus 0.0192 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2022 0.2022
Schistosoma mansoni hexokinase 0.0192 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1795 0.1795
Onchocerca volvulus 0.0192 1 1
Onchocerca volvulus Peroxidasin homolog 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1734 0.1734
Onchocerca volvulus 0.008 0.3743 0.3743
Schistosoma mansoni peroxidasin 0.0073 0.3395 0.3395
Onchocerca volvulus Hexokinase homolog 0.0121 0.6021 0.6021
Loa Loa (eye worm) hexokinase 0.0121 0.6021 0.6021
Echinococcus multilocularis peroxidasin 0.0073 0.3395 0.3395
Brugia malayi Animal haem peroxidase family protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0061 0.2717 0.2717
Brugia malayi bZIP transcription factor family protein 0.0101 0.4951 0.4951
Echinococcus granulosus jun protein 0.0101 0.4951 0.4951
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0039 0.0039
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0039 0.0039
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1734 0.1734
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Echinococcus multilocularis hexokinase 0.0192 1 1
Brugia malayi Hexokinase family protein 0.0192 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1734 0.1734
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1795 0.1795
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.3395 0.3395
Schistosoma mansoni peroxidasin 0.0073 0.3395 0.3395
Brugia malayi Animal haem peroxidase family protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.3395 0.3395
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.3395 0.3395
Brugia malayi hypothetical protein 0.0073 0.3395 0.3395
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.4951 0.4951
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.0039
Brugia malayi Hexokinase family protein 0.0121 0.6021 0.6021
Plasmodium falciparum hexokinase 0.0192 1 0.5
Leishmania major hexokinase, putative 0.0192 1 0.5
Brugia malayi hexokinase type II 0.0061 0.2717 0.2717
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0061 0.2717 0.2717
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2022 0.2022
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.0039
Onchocerca volvulus 0.0121 0.6021 0.6021
Trypanosoma cruzi hexokinase, putative 0.0192 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1795 0.1795
Onchocerca volvulus Chorion peroxidase homolog 0.0073 0.3395 0.3395
Brugia malayi hypothetical protein 0.0043 0.1734 0.1734
Echinococcus multilocularis jun protein 0.0101 0.4951 0.4951
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Echinococcus multilocularis hexokinase 0.0192 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.1734 0.1734
Brugia malayi Blistered cuticle protein 3 0.0073 0.3395 0.3395
Entamoeba histolytica hexokinase 1 0.0192 1 1
Loa Loa (eye worm) hexokinase type II 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.3395 0.3395
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1632 0.5
Schistosoma mansoni jun-related protein 0.0082 0.3897 0.3897
Loa Loa (eye worm) hexokinase 0.0192 1 1
Leishmania major hexokinase, putative 0.0192 1 0.5
Onchocerca volvulus 0.0073 0.3395 0.3395
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0039 0.0039
Loa Loa (eye worm) animal heme peroxidase 0.0073 0.3395 0.3395

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -53 % Antidiabetic activity in C57Bl/6J mouse assessed as change in blood glucose level at 50 mg/kg, po after 4 hrs relative to vehicle-treated control ChEMBL. 24900686
Activity (binding) = 0.11 uM Activation of glucokinase (unknown origin) using glucose as substrate assessed as stimulation concentration required to achieve 150% activity relative to control ChEMBL. 24900686
Activity (binding) = 0.14 uM Activation of human recombinant glucokinase assessed as concentration required for 1.5 fold increase in enzymatic activity ChEMBL. 22809456
Drug metabolism (ADMET) = 1.1 % Drug degradation in CD1 mouse liver microsomes assessed as formation of metabolite 4 at 20 uM after 30 mins by LCMS/MS analysis ChEMBL. 22809456
IC20 (binding) < 3 uM Inhibition of human ERG ChEMBL. 22809456
IC50 (binding) = 7.3 uM Inhibition of human ERG ChEMBL. 22809456
Inhibition (ADMET) = 54 % Inhibition of CYP3A4 at 10 uM after 24 mins ChEMBL. 22809456
Inhibition (binding) = 59 % Inhibition of human ERG channel at 10 uM by patch clamp method ChEMBL. 24900686
Inhibition (ADMET) = 60 % Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate at 10 uM incubated for 3 to 24 mins prior to substrate addition measured after 10 mins by LC-MS/MS analysis in presence of NADPH ChEMBL. 24900686
Potency (functional) 0.2454 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.7536 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.8707 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.3739 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 68.5896 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

2 literature references were collected for this gene.

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