Detailed information for compound 1321021

Basic information

Technical information
  • TDR Targets ID: 1321021
  • Name: propan-2-yl 2-(6-methoxy-2-methylquinolin-4-y l)sulfanylacetate
  • MW: 305.392 | Formula: C16H19NO3S
  • H donors: 0 H acceptors: 2 LogP: 3.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(SCC(=O)OC(C)C)cc(n2)C
  • InChi: 1S/C16H19NO3S/c1-10(2)20-16(18)9-21-15-7-11(3)17-14-6-5-12(19-4)8-13(14)15/h5-8,10H,9H2,1-4H3
  • InChiKey: BRSBUYKGVDCCGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • isopropyl 2-[(6-methoxy-2-methyl-4-quinolyl)sulfanyl]acetate
  • 2-[(6-methoxy-2-methyl-4-quinolyl)thio]acetic acid isopropyl ester
  • propan-2-yl 2-(6-methoxy-2-methyl-quinolin-4-yl)sulfanylethanoate
  • ZINC00420943
  • MLS000693040
  • SMR000285880
  • Oprea1_267307
  • (6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid isopropyl ester
  • ASN 02915091
  • Oprea1_849330

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0222 0.3314 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0865 0.1228
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0404 0.0115
Loa Loa (eye worm) hypothetical protein 0.0069 0.042 0.0384
Echinococcus multilocularis hexokinase 0.0078 0.059 0.0493
Echinococcus multilocularis survival motor neuron protein 1 0.0267 0.4162 1
Onchocerca volvulus 0.0078 0.059 0.6671
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.0936 0.1415
Loa Loa (eye worm) hypothetical protein 0.0054 0.0118 0.0081
Echinococcus granulosus hexokinase 0.0078 0.059 0.0493
Trypanosoma cruzi hypothetical protein, conserved 0.021 0.3069 0.9672
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0137 0.0101
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0214 0.3159 0.3134
Brugia malayi Hexokinase family protein 0.0078 0.059 0.0555
Echinococcus granulosus hexokinase 0.0078 0.059 0.0493
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0214 0.3159 0.3159
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0214 0.3159 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0404 0.0869
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0081 0.0642 0.0608
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.0936 0.0903
Schistosoma mansoni hypothetical protein 0.0055 0.0137 0.0137
Brugia malayi hexokinase 0.0078 0.059 0.0555
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0865 0.1228
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0074 0.0512 0.1707
Brugia malayi hypothetical protein 0.0267 0.4162 0.4141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.0936 0.1415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0936 0.0936
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0222 0.3314 0.2681
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0865 0.1674
Brugia malayi Ets-domain containing protein 0.0081 0.0642 0.0608
Loa Loa (eye worm) fli-1 protein 0.0247 0.3772 0.3749
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0222 0.3314 0.2681
Schistosoma mansoni glutaminase 0.0576 1 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0214 0.3159 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0214 0.3159 0.2953
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.014 0.1753 0.1505
Trypanosoma cruzi hypothetical protein, conserved 0.021 0.3069 0.9672
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0865 0.1657
Brugia malayi Ets-domain containing protein 0.0081 0.0642 0.0608
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0404 0.0404
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.0936 0.0903
Onchocerca volvulus 0.0078 0.059 0.6671
Brugia malayi glucose-6-phosphate dehydrogenase 0.0214 0.3159 0.3134
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0222 0.3314 1
Schistosoma mansoni survival motor neuron protein 0.0055 0.0137 0.0137
Trypanosoma brucei polo-like protein kinase 0.0093 0.0865 0.1999
Loa Loa (eye worm) hexokinase 0.0078 0.059 0.0555
Leishmania major hexokinase, putative 0.0078 0.059 0.0673
Echinococcus granulosus hexokinase 0.0078 0.059 0.0493
Echinococcus multilocularis hexokinase 0.0078 0.059 0.0493
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0222 0.3314 1
Schistosoma mansoni hexokinase 0.0078 0.059 0.059
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0865 0.0832
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0214 0.3159 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0865 0.0865
Trypanosoma cruzi hexokinase, putative 0.0078 0.059 0.0653
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0404 0.0404
Echinococcus granulosus hexokinase type 2 0.0078 0.059 0.0493
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0131 0.1578 0.1324
Echinococcus granulosus GA binding protein alpha chain 0.0081 0.0642 0.0634
Echinococcus granulosus survival motor neuron protein 1 0.0267 0.4162 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0865 0.1657
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0063 0.0292 0.5
Trichomonas vaginalis glutaminase, putative 0.0576 1 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0131 0.1578 1
Loa Loa (eye worm) glutaminase 0.0576 1 1
Echinococcus multilocularis hexokinase 0.0078 0.059 0.0493
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0214 0.3159 0.7331
Onchocerca volvulus 0.0055 0.0137 0.1212
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0865 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0865 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0222 0.3314 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.0936 0.1415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0936 0.0936
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.014 0.1753 0.4636
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0404 0.0115
Trypanosoma brucei hexokinase, putative 0.0078 0.059 0.1037
Trypanosoma brucei hexokinase 0.0078 0.059 0.1037
Loa Loa (eye worm) hexokinase 0.0078 0.059 0.0555
Trypanosoma brucei hypothetical protein, conserved 0.021 0.3069 0.9685
Mycobacterium ulcerans glutaminase 0.0576 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0936 0.0936
Schistosoma mansoni gabp alpha 0.0081 0.0642 0.0642
Brugia malayi Fli-1 protein 0.0247 0.3772 0.3749
Loa Loa (eye worm) glutaminase 2 0.0576 1 1
Toxoplasma gondii hexokinase 0.0078 0.059 0.0637
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0214 0.3159 1
Echinococcus multilocularis hexokinase type 2 0.0078 0.059 0.0493
Onchocerca volvulus 0.0078 0.059 0.6671
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0404 0.0115
Loa Loa (eye worm) hypothetical protein 0.0267 0.4162 0.4141
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0071 0.0449 0.0142
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0214 0.3159 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.0936 0.1415
Echinococcus multilocularis GA binding protein alpha chain 0.0081 0.0642 0.0634
Trypanosoma cruzi hexokinase, putative 0.0078 0.059 0.0653
Schistosoma mansoni ets-related 0.0247 0.3772 0.3772
Loa Loa (eye worm) hexokinase type II 0.0078 0.059 0.0555
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0865 0.0832
Leishmania major hypothetical protein, conserved 0.021 0.3069 0.9672
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0222 0.3314 0.2681
Leishmania major hexokinase, putative 0.0078 0.059 0.0673
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0214 0.3159 0.7331
Trypanosoma brucei hexokinase 0.0078 0.059 0.1037

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) = 22.3872 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) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] 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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