Detailed information for compound 1072862

Basic information

Technical information
  • TDR Targets ID: 1072862
  • Name: BAS 00024494
  • MW: 334.821 | Formula: C16H15ClN2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.32 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CC1=C(Cl)c2c(CC1)c1c(s2)nc2n(c1=O)CCCCC2
  • InChi: 1S/C16H15ClN2O2S/c17-13-9(8-20)5-6-10-12-15(22-14(10)13)18-11-4-2-1-3-7-19(11)16(12)21/h8H,1-7H2
  • InChiKey: REMANBWOZNJDMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • STK279936
  • ZINC00281699

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
Trichomonas vaginalis set domain proteins, putative 0.025 0.8391 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.033 1
Echinococcus multilocularis muscleblind protein 0.0148 0.4504 0.448
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0038 0.0309 0.642
Schistosoma mansoni alpha-glucosidase 0.0139 0.4157 0.4131
Loa Loa (eye worm) inositol-1 0.0039 0.033 0.0397
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0731 0.0955
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.4336 0.4311
Loa Loa (eye worm) hypothetical protein 0.0148 0.4504 0.6205
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0211 0.0248
Onchocerca volvulus 0.0093 0.2413 0.2838
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.5018 0.5881
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.033 1
Onchocerca volvulus 0.0038 0.0309 0.0317
Toxoplasma gondii histone lysine-specific demethylase 0.0038 0.0309 0.642
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0309 0.642
Schistosoma mansoni hypothetical protein 0.0168 0.5265 0.5244
Brugia malayi Pre-SET motif family protein 0.0219 0.7232 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0309 0.0162
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.033 1
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.4336 0.597
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.5018 0.6919
Schistosoma mansoni alpha glucosidase 0.0036 0.0211 0.0168
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.033 0.6927
Loa Loa (eye worm) acetyltransferase 0.0144 0.4336 0.597
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0038 0.0309 0.642
Loa Loa (eye worm) hypothetical protein 0.0034 0.0133 0.0123
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0211 0.0232
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0133 0.0123
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.033 0.0287
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.033 0.0145
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Schistosoma mansoni hypothetical protein 0.0034 0.0133 0.0089
Schistosoma mansoni amine oxidase 0.0038 0.0309 0.0266
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.5018 0.4995
Schistosoma mansoni alpha-glucosidase 0.0139 0.4157 0.4131
Echinococcus granulosus protoporphyrinogen oxidase 0.0253 0.8532 1
Echinococcus granulosus muscleblind protein 0.0148 0.4504 0.5279
Brugia malayi Muscleblind-like protein 0.0148 0.4504 0.6205
Loa Loa (eye worm) hypothetical protein 0.0049 0.0731 0.0955
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0457 1
Schistosoma mansoni amine oxidase 0.0038 0.0309 0.0266
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0322 0.9334
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.5018 0.6919
Onchocerca volvulus 0.025 0.8391 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.033 0.0145
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.5018 0.4995
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0457 1
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0309 0.642
Schistosoma mansoni hypothetical protein 0.0168 0.5265 0.5244
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0211 0.0168
Trypanosoma cruzi UDP-galactopyranose mutase 0.0038 0.0309 0.8239
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0731 0.0955
Loa Loa (eye worm) hypothetical protein 0.0148 0.4504 0.6205
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.033 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0038 0.0309 0.0266
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0731 0.0955
Brugia malayi Inositol-1 0.0039 0.033 0.0397
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.033 0.0145
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Brugia malayi hypothetical protein 0.0038 0.0309 0.0368
Brugia malayi amine oxidase, flavin-containing family protein 0.0038 0.0309 0.0368
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Echinococcus granulosus geminin 0.0168 0.5265 0.6171
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0253 0.8532 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0457 0.03
Echinococcus granulosus lysine specific histone demethylase 1A 0.0038 0.0309 0.0362
Schistosoma mansoni inositol monophosphatase 0.0039 0.033 0.0287
Trypanosoma cruzi UDP-galactopyranose mutase 0.0038 0.0309 0.8239
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0038 0.0309 0.642
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.033 0.0022
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0322 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0322 1
Brugia malayi SWIRM domain containing protein 0.0038 0.0309 0.0368
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0457 0.0535
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0211 0.0232
Echinococcus granulosus lysine specific histone demethylase 1A 0.0038 0.0309 0.0362
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0044 0.0052
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0457 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.033 1
Echinococcus multilocularis muscleblind protein 1 0.0148 0.4504 0.448
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.7232 1
Echinococcus multilocularis geminin 0.0168 0.5265 0.5244
Echinococcus multilocularis 0.0038 0.0309 0.0266
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0457 0.03
Mycobacterium tuberculosis Possible oxidoreductase 0.0038 0.0309 0.0162
Leishmania major UDP-galactopyranose mutase 0.0038 0.0309 0.8239
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0211 0.4051
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0038 0.0309 0.0266
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.033 0.0387
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.4182 0.4901
Schistosoma mansoni inositol monophosphatase 0.0039 0.033 0.0287
Loa Loa (eye worm) hypothetical protein 0.0038 0.0309 0.0368
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.4336 0.4311
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.033 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 1.9 % Inhibition of human recombinant 17beta-HSD2 at 1 uM by cell-free assay ChEMBL. 19824648
Inhibition (binding) = 2.5 % Inhibition of human recombinant 17beta-HSD2 at 0.1 uM by cell-free assay ChEMBL. 19824648
Inhibition (binding) = 27.9 % Inhibition of human recombinant 17beta-HSD1 expressed in human MCF7 cells at 0.1 uM by cell-based assay ChEMBL. 19824648
Inhibition (binding) = 32.4 % Inhibition of human recombinant 17beta-HSD1 at 0.1 uM by cell-free assay ChEMBL. 19824648
Inhibition (binding) = 78 % Inhibition of human recombinant 17beta-HSD1 expressed in human MCF7 cells at 1 uM by cell-based assay ChEMBL. 19824648
Inhibition (binding) = 78.6 % Inhibition of human recombinant 17beta-HSD1 at 1 uM by cell-free assay ChEMBL. 19824648

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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