Detailed information for compound 1665414

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.467 | Formula: C20H23NO2S
  • H donors: 1 H acceptors: 1 LogP: 4.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc2c1n(cc2)CC(CSc1ccc(cc1)OC)O
  • InChi: 1S/C20H23NO2S/c1-3-15-5-4-6-16-11-12-21(20(15)16)13-17(22)14-24-19-9-7-18(23-2)8-10-19/h4-12,17,22H,3,13-14H2,1-2H3
  • InChiKey: DWVGRYXXCQOYHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni methyl-cpg binding protein mbd 0.0053 0.055 0.055
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0096 0.1324 0.1324
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0053 0.055 0.0702
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0138 0.2665
Brugia malayi mbt repeat family protein 0.0096 0.1324 0.3438
Schistosoma mansoni importin beta-1 0.0029 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0029 0.0138 0.0266
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0156 0.3021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.2266 0.2266
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0256 0.0656
Loa Loa (eye worm) hypothetical protein 0.0135 0.2015 0.3884
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.3383 0.6521
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0379 0.6347 0.8103
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.011 0.156 0.1992
Onchocerca volvulus 0.0242 0.3904 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0149 0.2266 0.5884
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0136 0.0174
Echinococcus granulosus methyl CpG binding domain protein 2 0.0053 0.055 0.0702
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0256 0.5645
Trypanosoma cruzi ISWI complex protein 0.0047 0.0454 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0096 0.1324 0.3116
Brugia malayi PHD-finger family protein 0.008 0.1044 0.2712
Echinococcus granulosus neuropeptide receptor A26 0.0463 0.7834 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0138 0.3039
Echinococcus granulosus histone lysine methyltransferase setb 0.0083 0.109 0.1391
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0111 0.1583 0.2021
Loa Loa (eye worm) hypothetical protein 0.0218 0.3488 0.6724
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0239 0.3851 0.7422
Echinococcus granulosus polycomb protein SCMH1 0.0096 0.1324 0.169
Schistosoma mansoni sex comb on midleg homolog 0.0096 0.1324 0.1324
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0379 0.6347 0.8103
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0517 1
Schistosoma mansoni zinc finger protein 0.0064 0.0752 0.0752
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 0.2369 0.2369
Brugia malayi acetyltransferase, GNAT family protein 0.0155 0.2369 0.6153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.2266 0.2266
Trichomonas vaginalis set domain proteins, putative 0.0242 0.3904 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0256 0.5
Echinococcus granulosus zinc finger protein 0.0064 0.0752 0.096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.2266 0.2266
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0323 1
Leishmania major hypothetical protein, conserved 0.0047 0.0454 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0256 0.0256
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0149 0.2266 0.2892
Brugia malayi Importin beta-1 subunit 0.0029 0.0138 0.0358
Loa Loa (eye worm) hypothetical protein 0.0118 0.1717 0.3309
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0156 0.0199
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0256 0.7923
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0188 0.2949 0.3765
Plasmodium vivax importin-beta 2, putative 0.0029 0.0138 0.2665
Echinococcus multilocularis neuropeptide s receptor 0.0463 0.7834 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0.1911 0.3683
Schistosoma mansoni bromodomain containing protein 0.0199 0.3145 0.3145
Plasmodium vivax SET domain protein, putative 0.003 0.0156 0.3021
Plasmodium falciparum importin beta, putative 0.0029 0.0138 0.4265
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0256 0.0656
Echinococcus granulosus histone acetyltransferase MYST2 0.011 0.156 0.1992
Schistosoma mansoni inositol monophosphatase 0.0036 0.0256 0.0256
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0039 0.01
Loa Loa (eye worm) inositol-1 0.0036 0.0256 0.0493
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0149 0.2266 0.2892
Echinococcus granulosus fetal alzheimer antigen falz 0.007 0.085 0.1085
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0517 0.1324
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0149 0.2266 0.2892
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0256 0.5645
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0039 0.01
Entamoeba histolytica hypothetical protein 0.0024 0.0039 0.121
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0138 0.0176
Schistosoma mansoni sex comb on midleg homolog 0.0096 0.1324 0.1324
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.007 0.085 0.085
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0083 0.109 0.1391
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0256 0.0656
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.1324 0.2552
Schistosoma mansoni myelin transcription factor 1 myt1 0.011 0.156 0.156
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0156 0.0156
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 0.2369 0.3024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0149 0.2266 0.4367
Echinococcus multilocularis fetal alzheimer antigen, falz 0.007 0.085 0.1085
Brugia malayi Bromodomain containing protein 0.0122 0.1777 0.4615
Loa Loa (eye worm) mbt repeat family protein 0.0096 0.1324 0.2552
Loa Loa (eye worm) PHD-finger family protein 0.0064 0.0746 0.1437
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0314 0.5188 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0256 0.5645
Loa Loa (eye worm) acetyltransferase 0.0155 0.2369 0.4567
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0517 1
Brugia malayi Pre-SET motif family protein 0.003 0.0156 0.0406
Brugia malayi follicle stimulating hormone receptor 0.0239 0.3851 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0039 0.01
Brugia malayi mbt repeat family protein 0.0096 0.1324 0.3438
Echinococcus multilocularis neuropeptide receptor A26 0.0463 0.7834 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.011 0.156 0.1992
Schistosoma mansoni hypothetical protein 0.0047 0.0454 0.0454
Echinococcus multilocularis SAM and MBT domain containing protein 0.0096 0.1324 0.169
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0188 0.2949 0.3765
Echinococcus granulosus snurportin 1 0.0314 0.5188 0.6623
Brugia malayi Pre-SET motif family protein 0.0212 0.3383 0.8786
Schistosoma mansoni methyl-cpg binding protein mbd 0.0053 0.055 0.055
Trypanosoma cruzi ISWI complex protein 0.0047 0.0454 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.011 0.156 0.4052
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0083 0.109 0.109
Leishmania major importin beta-1 subunit, putative 0.0024 0.0039 0.0862
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0256 0.0327
Brugia malayi Bromodomain containing protein 0.0235 0.3787 0.9834
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0256 0.0327
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0517 0.066
Brugia malayi RNA, U transporter 1 0.0084 0.11 0.2857
Brugia malayi Inositol-1 0.0036 0.0256 0.0665
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0156 0.0156
Schistosoma mansoni hypothetical protein 0.0064 0.0746 0.0746
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0256 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0039 0.0862
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0517 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0256 0.4951
Onchocerca volvulus 0.0096 0.1324 0.3116
Echinococcus multilocularis polycomb protein SCMH1 0.0096 0.1324 0.169
Loa Loa (eye worm) bromodomain containing protein 0.0058 0.0647 0.1248
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0111 0.1583 0.2021
Echinococcus granulosus importin subunit beta 1 0.0029 0.0138 0.0176
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.2166 0.2765
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0323 1
Schistosoma mansoni zinc finger protein 0.0047 0.0454 0.0454
Schistosoma mansoni hypothetical protein 0.0314 0.5188 0.5188
Echinococcus granulosus neuropeptide s receptor 0.0463 0.7834 1
Loa Loa (eye worm) MBCTL1 0.011 0.156 0.3008
Echinococcus multilocularis histone acetyltransferase MYST2 0.011 0.156 0.1992
Loa Loa (eye worm) hypothetical protein 0.0083 0.109 0.2101
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0256 0.5645
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0517 0.1324
Echinococcus multilocularis zinc finger protein 0.0064 0.0752 0.096
Loa Loa (eye worm) hypothetical protein 0.011 0.156 0.3008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0083 0.109 0.109
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0323 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0138 0.3039
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0149 0.2266 0.2892
Trypanosoma brucei ISWI complex protein 0.0047 0.0454 1
Echinococcus multilocularis snurportin 1 0.0314 0.5188 0.6623
Echinococcus granulosus SAM and MBT domain containing protein 0.0096 0.1324 0.169

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 11 % Inhibition of BACE1 at 25 uM by FRET assay ChEMBL. 22727644
Inhibition (binding) = 54 % Inhibition of BACE1 at 50 uM by FRET assay ChEMBL. 22727644
Inhibition (binding) = 83 % Inhibition of BACE1 at 100 uM by FRET assay ChEMBL. 22727644

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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