Detailed information for compound 1248656

Basic information

Technical information
  • TDR Targets ID: 1248656
  • Name: (2S,4S)-4-(4-methoxyphenyl)-8-methyl-2-phenyl -5-propan-2-ylchroman
  • MW: 372.499 | Formula: C26H28O2
  • H donors: 0 H acceptors: 0 LogP: 6.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[C@@H]1C[C@H](Oc2c1c(ccc2C)C(C)C)c1ccccc1
  • InChi: 1S/C26H28O2/c1-17(2)22-15-10-18(3)26-25(22)23(19-11-13-21(27-4)14-12-19)16-24(28-26)20-8-6-5-7-9-20/h5-15,17,23-24H,16H2,1-4H3/t23-,24-/m0/s1
  • InChiKey: SKNHBIKYZAIJSJ-ZEQRLZLVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,4S)-5-isopropyl-4-(4-methoxyphenyl)-8-methyl-2-phenyl-chroman
  • (2S,4S)-5-isopropyl-4-(4-methoxyphenyl)-8-methyl-2-phenylchroman
  • (2S,4S)-4-(4-methoxyphenyl)-8-methyl-2-phenyl-5-propan-2-yl-chroman

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
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0027 0.0098 0.0086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0166 0.0179
Loa Loa (eye worm) hypothetical protein 0.016 0.0918 0.1547
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0259 0.0422
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0205 0.0349
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0169 0.0975 0.1095
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0075 0.0128
Schistosoma mansoni inositol monophosphatase 0.0044 0.0205 0.0223
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.024 0.0229
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.001 0.0062
Schistosoma mansoni hypothetical protein 0.0074 0.039 0.0432
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0074 0.039 0.0378
Schistosoma mansoni ap endonuclease 0.0022 0.0069 0.0069
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0038 0.0166 0.0264
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0069 0.0118
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0205 0.0193
Brugia malayi F/Y-rich N-terminus family protein 0.0032 0.0133 0.0208
Leishmania major cytochrome p450-like protein 0.0023 0.0075 0.0109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0259 0.0284
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.0205 0.033
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Entamoeba histolytica hypothetical protein 0.0043 0.0196 0.9086
Loa Loa (eye worm) latrophilin receptor protein 2 0.0074 0.039 0.0645
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.024 0.1429
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0205 0.1217
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0967 0.5869 0.5864
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0038 0.0166 0.0155
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0075 0.0109
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0234 0.1373 0.2324
Schistosoma mansoni cpg binding protein 0.0102 0.0559 0.0624
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0069 0.0099
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0027 0.0098 0.0086
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0069 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0205 0.9506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0259 0.0247
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.024 0.0391
Brugia malayi MH2 domain containing protein 0.0144 0.0819 0.1379
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0365 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0205 0.1217
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0819 0.1379
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0365 0.0354
Brugia malayi fructose-1,6-bisphosphatase 0.0967 0.5869 1
Echinococcus multilocularis dnaJ subfamily B 0.145 0.8838 0.8836
Schistosoma mansoni cpg binding protein 0.0108 0.0595 0.0665
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.024 0.1429
Toxoplasma gondii fructose-bisphospatase I 0.0359 0.2141 0.3636
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0176 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0259 0.0284
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0205 0.0349
Trichomonas vaginalis hypothetical protein 0.0012 0.001 0.0062
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0967 0.5869 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0033 0.0136 0.0124
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0023 0.0076 0.0452
Echinococcus granulosus histone acetyltransferase KAT2B 0.0165 0.0946 0.0935
Echinococcus multilocularis GPCR, family 2 0.0074 0.039 0.0378
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0365 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0069 0.0413
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0365 0.0404
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0967 0.5869 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0253 0.149 0.1481
Onchocerca volvulus 0.0285 0.1681 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Loa Loa (eye worm) CXXC zinc finger family protein 0.0102 0.0559 0.0935
Echinococcus multilocularis cpg binding protein 0.0108 0.0595 0.0584
Brugia malayi hypothetical protein 0.0043 0.0196 0.0315
Echinococcus granulosus cpg binding protein 0.0108 0.0595 0.0584
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0075 0.0109
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0365 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0069 0.2963
Echinococcus granulosus mixed lineage leukemia protein mll 0.0027 0.0098 0.0086
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0967 0.5869 1
Loa Loa (eye worm) inositol-1 0.0044 0.0205 0.033
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0069 0.0099
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0033 0.0136 0.0124
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Loa Loa (eye worm) hypothetical protein 0.0414 0.2474 0.4204
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0215 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0259 0.0422
Schistosoma mansoni hypothetical protein 0.0074 0.039 0.0432
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0359 0.2141 0.3649
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0967 0.5869 0.6638
Loa Loa (eye worm) hypothetical protein 0.0074 0.039 0.0645
Echinococcus granulosus neuropeptide receptor A26 0.164 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0215 1
Brugia malayi CXXC zinc finger family protein 0.0102 0.0559 0.0935
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0075 0.0109
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0023 0.0076 0.0452
Schistosoma mansoni cpg binding protein 0.0108 0.0595 0.0665
Schistosoma mansoni inositol monophosphatase 0.0044 0.0205 0.0223
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0069 0.1637
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0196 0.0185
Loa Loa (eye worm) cytochrome P450 family protein 0.0035 0.015 0.0237
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0027 0.0098 0.0101
Entamoeba histolytica hypothetical protein 0.0043 0.0196 0.9086
Echinococcus multilocularis neuropeptide s receptor 0.164 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0196 0.9086
Loa Loa (eye worm) hypothetical protein 0.0038 0.0166 0.0264
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0359 0.2141 0.3649
Brugia malayi acetyltransferase, GNAT family protein 0.0169 0.0975 0.1645
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0176 0.4664
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0205 0.0193
Plasmodium vivax SET domain protein, putative 0.0038 0.0166 0.5679
Brugia malayi Calcitonin receptor-like protein seb-1 0.0234 0.1373 0.2324
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0069 0.0058
Brugia malayi latrophilin 2 splice variant baaae 0.016 0.0918 0.1547
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.0012 0.002
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0359 0.2141 0.3636
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0196 0.0213
Schistosoma mansoni hypothetical protein 0.0013 0.0012 0.0004
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0196 0.0185
Brugia malayi Cytochrome P450 family protein 0.0023 0.0075 0.0109
Loa Loa (eye worm) histone methyltransferase 0.0033 0.0136 0.0212
Brugia malayi Cytochrome P450 family protein 0.0035 0.015 0.0237
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0145 0.0133
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0074 0.039 0.0378
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0074 0.039 0.0645
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0365 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0365 0.0603
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.024 1
Brugia malayi Inositol-1 0.0044 0.0205 0.033
Schistosoma mansoni ap endonuclease 0.0022 0.0069 0.0069
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0253 0.149 0.1481
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0069 0.0118
Entamoeba histolytica hypothetical protein 0.0043 0.0196 0.9086
Loa Loa (eye worm) acetyltransferase 0.0169 0.0975 0.1645
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0069 0.0058
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0069 0.0099
Schistosoma mansoni hypothetical protein 0.016 0.0918 0.103
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0069 0.1637
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0967 0.5869 0.5864
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0069 0.0118
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0205 0.1217
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0205 0.0349
Schistosoma mansoni hypothetical protein 0.0074 0.039 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0069 0.2963
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0365 0.0603
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0365 0.0354
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0069 0.0413
Echinococcus multilocularis neuropeptide receptor A26 0.164 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0038 0.0166 0.0155
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0414 0.2474 0.4204
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0169 0.0975 0.0964
Echinococcus granulosus dnaJ subfamily B 0.145 0.8838 0.8836
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0819 0.1379
Leishmania major 0.0967 0.5869 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0198 0.1152 0.1947
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0166 0.0179
Trichomonas vaginalis helicase, putative 0.0023 0.0076 0.0452
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0012 0.001 0.0062
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.0205 0.5466
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0259 0.0247
Brugia malayi Pre-SET motif family protein 0.0038 0.0166 0.0264
Echinococcus granulosus GPCR family 2 0.0074 0.039 0.0378
Brugia malayi Latrophilin receptor protein 2 0.0074 0.039 0.0645
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0259 0.0247
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0259 0.0247
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.025 0.1471 0.2492
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0166 0.0179
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0038 0.0166 0.0155
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0075 0.0128
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0038 0.0166 0.0179
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0205 1
Schistosoma mansoni hypothetical protein 0.0043 0.0196 0.0213
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0215 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0075 0.1803
Brugia malayi Cytochrome P450 family protein 0.0023 0.0075 0.0109
Schistosoma mansoni cytochrome P450 0.0013 0.0012 0.0004
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0032 0.0027
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0217 0.1268 0.1427
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0076 0.0452
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0359 0.2141 0.3649
Trichomonas vaginalis set domain proteins, putative 0.0285 0.1681 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.0012 0.002
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0076 0.0452
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0205 0.033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0259 0.0284
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0013 0.0012 0.002
Brugia malayi Pre-SET motif family protein 0.025 0.1471 0.2492
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0967 0.5869 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0075 0.0128
Toxoplasma gondii fructose-bisphospatase II 0.0967 0.5869 1
Toxoplasma gondii exonuclease III APE 0.0022 0.0069 0.0099
Schistosoma mansoni hypothetical protein 0.145 0.8838 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.024 0.0391
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0365 0.0404
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0027 0.0098 0.0086
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0013 0.0012 0.002
Onchocerca volvulus 0.0102 0.0559 0.2594
Schistosoma mansoni hypothetical protein 0.0074 0.039 0.0432

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] 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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