Detailed information for compound 1539309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.827 | Formula: C36H38N2O5S2
  • H donors: 0 H acceptors: 4 LogP: 5.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC1=C2CN([C@@H](C[C@@H]2N([C@@H](C1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C36H38N2O5S2/c1-4-43-36-24-34(29-13-9-6-10-14-29)38(45(41,42)31-21-17-27(3)18-22-31)35-23-33(28-11-7-5-8-12-28)37(25-32(35)36)44(39,40)30-19-15-26(2)16-20-30/h5-22,33-35H,4,23-25H2,1-3H3/t33-,34-,35-/m0/s1
  • InChiKey: VXWXZAGLPKJWFW-IMKBVMFZSA-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
Brugia malayi Receptor family ligand binding region containing protein 0.0033 0.0015 0.0015
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.0095 0.009
Echinococcus multilocularis tar DNA binding protein 0.0124 0.0095 0.0159
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0011 0.0011
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0022 1
Schistosoma mansoni choline o-acyltransferase 0.1464 0.1265 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0039 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0022 0.0072
Loa Loa (eye worm) inositol-1 0.0041 0.0022 0.0018
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.1464 0.1265 0.5754
Loa Loa (eye worm) hypothetical protein 0.0026 0.0009 0.0005
Schistosoma mansoni metabotropic glutamate receptor 0.0107 0.008 0.0599
Schistosoma mansoni inositol monophosphatase 0.0041 0.0022 0.0141
Loa Loa (eye worm) hypothetical protein 0.0067 0.0045 0.004
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0021 0.0004 0.0004
Echinococcus granulosus tar DNA binding protein 0.0124 0.0095 0.0159
Echinococcus granulosus microtubule associated protein 2 0.0683 0.0583 0.1018
Brugia malayi Metabotropic glutamate receptor precursor. 0.0128 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.1464 0.1265 0.1261
Echinococcus multilocularis neuropeptide s receptor 0.046 0.0388 0.0675
Onchocerca volvulus 0.1464 0.1265 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0012 1
Echinococcus granulosus lamin 0.0027 0.001 0.0009
Echinococcus granulosus neuropeptide receptor A26 0.046 0.0388 0.0675
Echinococcus granulosus metabotropic glutamate receptor 5 0.0157 0.0124 0.021
Loa Loa (eye worm) glutamate receptor 0.0128 0.0098 0.0094
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1464 0.1265 0.2214
Brugia malayi Choline O-acetyltransferase 0.1464 0.1265 0.1265
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1464 0.1265 0.1265
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0013 0.0013
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.1464 0.1265 0.2214
Echinococcus granulosus geminin 0.0196 0.0158 0.027
Loa Loa (eye worm) hypothetical protein 1.146 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0012 0.0058
Loa Loa (eye worm) hypothetical protein 0.0029 0.0012 0.0007
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0013 0.0013
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0008 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0018 1
Schistosoma mansoni hypothetical protein 0.0031 0.0013 0.007
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6526 0.5689 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0176 0.014 0.014
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0157 0.0124 0.021
Schistosoma mansoni hypothetical protein 0.0196 0.0158 0.1217
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0022 0.4866
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0145 0.0113 0.0864
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0058 0.0058
Echinococcus multilocularis lamin 0.0027 0.001 0.0009
Onchocerca volvulus 0.0027 0.001 0.0041
Brugia malayi follicle stimulating hormone receptor 0.0271 0.0223 0.0223
Echinococcus granulosus choline O acetyltransferase 0.1464 0.1265 0.2218
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0022 0.0031
Schistosoma mansoni inositol monophosphatase 0.0041 0.0022 0.0141
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.001 0.0005
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0008 1
Schistosoma mansoni hypothetical protein 0.0031 0.0013 0.007
Echinococcus multilocularis neuropeptide receptor A26 0.046 0.0388 0.0675
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0095 0.0715
Echinococcus multilocularis choline O acetyltransferase 0.1464 0.1265 0.2218
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0058 0.0095
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0012 0.0058
Schistosoma mansoni choline o-acyltransferase 0.1464 0.1265 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.001 0.0041
Schistosoma mansoni hypothetical protein 0.0031 0.0013 0.007
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.2527 0.2194 0.3852
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.1464 0.1265 0.5754
Loa Loa (eye worm) hypothetical protein 0.0157 0.0124 0.0119
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0039 1
Onchocerca volvulus 0.1464 0.1265 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6526 0.5689 1
Schistosoma mansoni microtubule-associated protein tau 0.0683 0.0583 0.4591
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0071 0.0071
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0071 0.0071
Brugia malayi Choline O-acetyltransferase 0.1464 0.1265 0.1265
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.1464 0.1265 0.1261
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.6526 0.5689 1
Echinococcus multilocularis microtubule associated protein 2 0.0683 0.0583 0.1018
Echinococcus multilocularis geminin 0.0196 0.0158 0.027
Onchocerca volvulus 0.0027 0.001 0.0041
Loa Loa (eye worm) hypothetical protein 0.0098 0.0071 0.0067
Echinococcus granulosus lamin dm0 0.0027 0.001 0.0009
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1464 0.1265 0.5754
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0022 1
Onchocerca volvulus 0.0029 0.0012 0.0058
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.6526 0.5689 1
Leishmania major carnitine palmitoyltransferase-like protein 0.2527 0.2194 0.385
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.6526 0.5689 1
Schistosoma mansoni lamin 0.0027 0.001 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0136 0.6819
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.001 0.001
Trypanosoma cruzi hypothetical protein, conserved 0.1464 0.1265 0.2214
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0022 0.0026
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0013 0.0016
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0039 0.0057
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.2527 0.2194 0.2194
Trypanosoma cruzi hypothetical protein, conserved 0.1464 0.1265 0.2214
Schistosoma mansoni hypothetical protein 0.0067 0.0045 0.0318
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.1464 0.1265 0.2214
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0045 0.0045
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0018 0.37
Loa Loa (eye worm) glutamate receptor 0.005 0.003 0.0026
Loa Loa (eye worm) choline O-acetyltransferase 0.1464 0.1265 0.1261
Loa Loa (eye worm) hypothetical protein 0.0176 0.014 0.0135
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0095 0.0715
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0008 0.0005
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.2527 0.2194 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0058 0.0095
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0071 0.0067
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0008 0.2
Schistosoma mansoni hypothetical protein 0.0031 0.0013 0.007
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0039 0.0273
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0012 0.1622
Brugia malayi hypothetical protein 0.0024 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0024 0.0008 0.0003
Schistosoma mansoni hypothetical protein 0.0196 0.0158 0.1217
Brugia malayi RNA binding protein 0.0124 0.0095 0.0095
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0039 0.0061
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.2527 0.2194 0.2191
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0033 0.0015 0.0011
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0012 0.0013
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0022 0.4866
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0022 0.0026
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0006 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0107 0.008 0.0133
Onchocerca volvulus 0.0231 0.0188 0.1459
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0012 0.0013
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0095 0.0715
Trypanosoma cruzi hypothetical protein, conserved 0.1464 0.1265 0.2214
Echinococcus multilocularis lamin dm0 0.0027 0.001 0.0009
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0012 0.0058
Trypanosoma cruzi hypothetical protein, conserved 0.1464 0.1265 0.2214
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0039 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0013 0.0016
Brugia malayi Inositol-1 0.0041 0.0022 0.0022
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0022 0.0028
Echinococcus granulosus metabotropic glutamate receptor 2 0.0107 0.008 0.0133
Schistosoma mansoni lamin 0.0027 0.001 0.0041
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0058 0.0427
Trypanosoma cruzi hypothetical protein, conserved 0.1464 0.1265 0.2214
Leishmania major hypothetical protein, conserved 0.0024 0.0008 0.0002
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.2527 0.2194 0.3852
Loa Loa (eye worm) hypothetical protein 0.0033 0.0015 0.0011
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0013 0.0009
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0008 0.0324
Trichomonas vaginalis set domain proteins, putative 0.0231 0.0188 1
Brugia malayi metabotropic glutamate receptor type 2 0.0062 0.0041 0.0041
Onchocerca volvulus 0.1464 0.1265 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.2527 0.2194 0.3849
Schistosoma mansoni metabotropic glutamate receptor 0.0062 0.0041 0.0288
Echinococcus granulosus neuropeptide s receptor 0.046 0.0388 0.0675
Loa Loa (eye worm) RNA binding protein 0.0124 0.0095 0.009
Brugia malayi Pre-SET motif family protein 0.0203 0.0164 0.0164
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0116 0.0087 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0012 0.0058
Leishmania major carnitine/choline acetyltransferase, putative 0.1464 0.1265 0.2215
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0039 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0013 0.0016
Echinococcus granulosus GPCR family 2 0.0031 0.0013 0.0016
Brugia malayi TAR-binding protein 0.0124 0.0095 0.0095
Onchocerca volvulus 0.1464 0.1265 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0039 0.0273
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0095 0.0715
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0082 0.0058 0.0054
Brugia malayi intermediate filament protein 0.0027 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0005
Echinococcus multilocularis musashi 0.0027 0.001 0.0009
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.1464 0.1265 0.2214
Onchocerca volvulus 0.0082 0.0058 0.0427
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0006 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0013 0.0016
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0039 1
Loa Loa (eye worm) TAR-binding protein 0.0124 0.0095 0.009
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0095 0.0715
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0033 0.0015 0.0011
Echinococcus multilocularis GPCR, family 2 0.0031 0.0013 0.0016
Loa Loa (eye worm) intermediate filament protein 0.0027 0.001 0.0005
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.0095 0.0095
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0164 0.016
Brugia malayi Pre-SET motif family protein 0.0029 0.0012 0.0012
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0039 0.0061
Trypanosoma brucei hypothetical protein, conserved 0.1464 0.1265 0.5754
Echinococcus granulosus intermediate filament protein 0.0027 0.001 0.0009
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.1464 0.1265 0.2214
Loa Loa (eye worm) hypothetical protein 0.0031 0.0013 0.0009
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0271 0.0223 0.0219
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0022 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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

No literature references available for this target.

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