Detailed information for compound 1060990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.787 | Formula: C19H15ClN2O3
  • H donors: 0 H acceptors: 3 LogP: 4.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)C(=O)c1ccc(cc1Cl)OCc1onc(n1)c1ccccc1
  • InChi: 1S/C19H15ClN2O3/c1-12(2)18(23)15-9-8-14(10-16(15)20)24-11-17-21-19(22-25-17)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
  • InChiKey: IFSOVBMDQPNSOG-UHFFFAOYSA-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 glutathione S-transferase pi 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi glutathione transferase Get druggable targets OG5_138481 All targets in OG5_138481
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_138481 All targets in OG5_138481
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum glutathione S-transferase glutathione S-transferase pi 1 210 aa 200 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.007 0.0687 0.8332
Mycobacterium tuberculosis Probable oxidoreductase 0.0297 0.3432 1
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0638 0.2411
Brugia malayi TAR-binding protein 0.0066 0.0638 0.2386
Onchocerca volvulus 0.0024 0.0141 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.1076 0.4046
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0487 0.0847
Echinococcus granulosus short transient receptor potential channel 6 0.0014 0.0009 0.0015
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.5
Echinococcus granulosus neuropeptide s receptor 0.0489 0.5751 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.0752
Echinococcus multilocularis prostaglandin H2 D isomerase 0.0032 0.0229 0.0229
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Echinococcus multilocularis neuropeptide s receptor 0.0489 0.5751 0.5751
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0824 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.0612 0.7427
Giardia lamblia Fructose-bisphosphate aldolase 0.0303 0.3505 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0824 1
Echinococcus granulosus prostaglandin H2 D isomerase 0.0032 0.0229 0.0397
Schistosoma mansoni hypothetical protein 0.0032 0.0235 0.2847
Schistosoma mansoni transient receptor potential channel 0.0014 0.0009 0.0106
Schistosoma mansoni glutathione-S-transferase 0.0032 0.0229 0.2772
Echinococcus multilocularis transient receptor potential cation channel 0.0014 0.0009 0.0009
Echinococcus granulosus GPCR family 2 0.0032 0.0235 0.0408
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0687 0.257
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0235 0.0235
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.0612 0.0426
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0824 0.4425
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.1076 0.4066
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0235 0.0408
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0235 0.0856
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0487 0.0487
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0612 0.1065
Plasmodium vivax glutathione S-transferase, putative 0.0032 0.0229 0.0717
Echinococcus multilocularis transient receptor potential cation channel 0.0014 0.0009 0.0009
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.1932
Schistosoma mansoni hypothetical protein 0.0032 0.0235 0.2847
Mycobacterium ulcerans short chain dehydrogenase 0.0297 0.3432 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0638 0.7743
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.0752
Echinococcus granulosus transient receptor potential cation channel 0.0014 0.0009 0.0015
Schistosoma mansoni GST class-mu 0.0032 0.0229 0.2772
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0638 0.7743
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0235 0.0856
Loa Loa (eye worm) hypothetical protein 0.0102 0.1076 0.4066
Brugia malayi glutathione transferase 0.0232 0.2647 1
Schistosoma mansoni hypothetical protein 0.0032 0.0235 0.2847
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0148 0.1633 0.362
Echinococcus multilocularis GPCR, family 2 0.0032 0.0235 0.0235
Echinococcus multilocularis short transient receptor potential channel 6 0.0014 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0024 0.0141 0.0531
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0824 0.1434
Schistosoma mansoni hypothetical protein 0.0032 0.0235 0.2847
Echinococcus granulosus glutathione S transferase 0.0024 0.0141 0.0245
Brugia malayi Probable ClpP-like protease 0.0081 0.0824 0.3091
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0235 0.0235
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0487 0.2099
Echinococcus granulosus glutathione S transferase 0.0032 0.0229 0.0397
Echinococcus granulosus glutathione S transferase Mu 1 0.0032 0.0229 0.0397
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.3505 0.5
Echinococcus granulosus tar DNA binding protein 0.0066 0.0638 0.111
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.1076 0.4046
Echinococcus granulosus neuropeptide receptor A26 0.0489 0.5751 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0148 0.1633 0.3892
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.3505 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.2647 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0612 0.2287
Loa Loa (eye worm) RNA binding protein 0.0066 0.0638 0.2411
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Brugia malayi RNA binding protein 0.0066 0.0638 0.2386
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0824 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0235 0.0408
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0638 0.2411
Loa Loa (eye worm) hypothetical protein 0.007 0.0687 0.2595
Brugia malayi Glutathione S-transferase 4 0.0024 0.0141 0.05
Echinococcus multilocularis glutathione s transferase mu 0.0032 0.0229 0.0229
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0824 0.3114
Loa Loa (eye worm) hypothetical protein 0.0014 0.0009 0.0033
Echinococcus multilocularis glutathione S-transferase 0.0032 0.0229 0.0229
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.5
Echinococcus multilocularis glutathione S transferase 0.0032 0.0229 0.0229
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0612 0.0612
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0638 0.2386
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0824 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0824 0.0824
Echinococcus multilocularis neuropeptide receptor A26 0.0489 0.5751 0.5751
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3505 1
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0638 0.0638
Echinococcus multilocularis glutathione S transferase 0.0024 0.0141 0.0141
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.0612 0.5
Echinococcus multilocularis glutathione S transferase 0.0032 0.0229 0.0229
Schistosoma mansoni Glutathione S-transferase 28 kDa (GST 28) (GST class-mu) 0.0032 0.0229 0.2772
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0824 1
Echinococcus granulosus glutathione s transferase mu 0.0032 0.0229 0.0397
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0638 0.7743
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0148 0.1633 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0235 0.0887
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0638 0.7743
Treponema pallidum fructose-bisphosphate aldolase 0.0303 0.3505 1
Echinococcus multilocularis glutathione S transferase 0.0032 0.0229 0.0229
Plasmodium falciparum glutathione S-transferase 0.0032 0.0229 0.0717
Loa Loa (eye worm) hypothetical protein 0.0032 0.0235 0.0887
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0515 0.1946
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0638 0.7743
Echinococcus multilocularis glutathione S transferase 0.0024 0.0141 0.0141

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 5.4 microM Growth inhibition of human HL60 cells by hemocytometry ChEMBL. 20055416
IC50 (binding) = 0.6 microM Inhibition of GST P1-1 in human HL60 cell lysate ChEMBL. 20055416

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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