Detailed information for compound 410263

Basic information

Technical information
  • TDR Targets ID: 410263
  • Name: 4-[4-(3-fluoro-4-hydroxyphenyl)hexan-3-yl]ben zene-1,2-diol
  • MW: 304.356 | Formula: C18H21FO3
  • H donors: 3 H acceptors: 3 LogP: 4.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(c1ccc(c(c1)O)O)CC)c1ccc(c(c1)F)O
  • InChi: 1S/C18H21FO3/c1-3-13(11-5-7-16(20)15(19)9-11)14(4-2)12-6-8-17(21)18(22)10-12/h5-10,13-14,20-22H,3-4H2,1-2H3
  • InChiKey: KQEVCJREQULIOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[1-ethyl-2-(3-fluoro-4-hydroxy-phenyl)butyl]benzene-1,2-diol
  • 4-[1-ethyl-2-(3-fluoro-4-hydroxyphenyl)butyl]benzene-1,2-diol
  • 4-[4-(3-fluoro-4-hydroxy-phenyl)hexan-3-yl]benzene-1,2-diol
  • 4-[1-ethyl-2-(3-fluoro-4-hydroxy-phenyl)butyl]pyrocatechol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sex hormone-binding globulin Starlite/ChEMBL References

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 Nuclear hormone receptor family member nhr-31 0.0007 0.0025 0.0017
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1306 1 1
Schistosoma mansoni beta-mannosidase 0.0038 0.0262 0.0255
Brugia malayi ecdysteroid receptor 0.0007 0.0025 0.0017
Schistosoma mansoni cell polarity protein 0.0029 0.0192 0.0184
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0035 0.0028
Echinococcus granulosus cpg binding protein 0.0029 0.0195 0.0188
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1034 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0035 0.0236 0.0228
Brugia malayi nuclear receptor NHR-88 0.0007 0.0025 0.0017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0033 0.0222 0.0214
Echinococcus granulosus pikachurin 0.0029 0.0192 0.0184
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0022 0.0015
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 0.105 0.1044
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1034 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0007 0.0025 0.0017
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0048 0.0334 0.0327
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0007 0.0025 0.0017
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0287 0.1264
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.0025 0.0017
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0041 0.0287 0.028
Brugia malayi nuclear hormone receptor 0.0007 0.0025 0.0017
Schistosoma mansoni cpg binding protein 0.0029 0.0195 0.0188
Schistosoma mansoni hypothetical protein 0.0397 0.3021 0.3015
Schistosoma mansoni thyroid hormone receptor 0.0007 0.0025 0.0017
Loa Loa (eye worm) hypothetical protein 0.017 0.1277 0.127
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Schistosoma mansoni laminin gamma-3 chain 0.0029 0.0192 0.0184
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0486 0.3699 0.3481
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0007 0.0025 0.0017
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0401 0.0118
Leishmania major 0.1306 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0034 0.0027
Schistosoma mansoni hypothetical protein 0.0035 0.0236 0.0228
Brugia malayi acetyltransferase, GNAT family protein 0.0141 0.105 0.1044
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.0025 0.0017
Schistosoma mansoni chondroitin sulfate proteoglycan-related 0.0029 0.0192 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0046 0.0319 0.0312
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.215 1
Echinococcus granulosus tar DNA binding protein 0.0046 0.0319 0.0312
Brugia malayi laminin-like protein K08C7.3 precursor 0.0029 0.0192 0.0184
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.0025 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0007 0.0025 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0007 0.0025 0.0017
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0007 0.0025 0.0017
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1306 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0044 0.0305 0.0297
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.0305 0.0297
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0025 0.0017
Toxoplasma gondii fructose-bisphospatase II 0.1306 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Echinococcus multilocularis transcription factor Dp 1 0.0028 0.018 0.0173
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.0305 0.0297
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.215 0.5
Echinococcus granulosus FTZ F1 alpha 0.0007 0.0025 0.0017
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0044 0.0305 0.0297
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0007 0.0025 0.0017
Echinococcus granulosus survival motor neuron protein 1 0.017 0.1277 0.127
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0048 0.0334 0.0327
Brugia malayi RNA recognition motif domain containing protein 0.0046 0.0319 0.0312
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.0025 0.0017
Brugia malayi hypothetical protein 0.017 0.1277 0.127
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0007 0.0025 0.0017
Echinococcus multilocularis microtubule associated protein 2 0.0497 0.3786 0.3781
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0022 0.0015
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0033 0.0222 0.0214
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0035 0.0028
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0007 0.0025 0.0017
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.102 0.1013
Brugia malayi Steroid receptor seven-up type 2 0.0007 0.0025 0.0017
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.0025 0.0017
Echinococcus multilocularis tar DNA binding protein 0.0046 0.0319 0.0312
Entamoeba histolytica beta-galactosidase, putative 0.008 0.0581 0.1695
Loa Loa (eye worm) hypothetical protein 0.0029 0.0192 0.0184
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.215 1
Onchocerca volvulus 0.0028 0.0183 0.7509
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0041 0.0287 0.028
Schistosoma mansoni tar DNA-binding protein 0.0046 0.0319 0.0312
Schistosoma mansoni survival motor neuron protein 0.0035 0.0236 0.0228
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0035 0.0028
Schistosoma mansoni hypothetical protein 0.0112 0.0828 0.0821
Loa Loa (eye worm) acetyltransferase 0.0141 0.105 0.1044
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.026 0.5
Echinococcus granulosus slit 2 protein 0.0029 0.0192 0.0184
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0046 0.0319 0.0312
Schistosoma mansoni coup transcription factor 0.0007 0.0025 0.0017
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0048 0.0334 0.0327
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0222 0.0214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Schistosoma mansoni nuclear hormone receptor 0.0007 0.0025 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0222 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.0025 0.0017
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0022 0.0015
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.0025 0.0017
Echinococcus multilocularis neurogenic locus notch protein 0.0029 0.0192 0.0184
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0423 0.0416
Toxoplasma gondii fructose-bisphospatase I 0.0486 0.3699 0.3513
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1306 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0007 0.0025 0.0017
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0033 0.0222 0.0214
Brugia malayi laminin alpha chain 0.0029 0.0192 0.0184
Loa Loa (eye worm) hypothetical protein 0.0029 0.0192 0.0184
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1306 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0048 0.0334 0.003
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0033 0.0222 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0007 0.0025 0.0017
Echinococcus granulosus transcription factor Dp 1 0.0028 0.018 0.0173
Brugia malayi photoreceptor-specific nuclear receptor 0.0007 0.0025 0.0017
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.0025 0.0017
Schistosoma mansoni cpg binding protein 0.0028 0.0183 0.0176
Brugia malayi TAR-binding protein 0.0046 0.0319 0.0312
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0007 0.0025 0.0017
Brugia malayi Beta-glucuronidase precursor 0.0038 0.0262 0.0255
Brugia malayi manba-prov protein 0.0038 0.0262 0.0255
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 0.105 0.1044
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1306 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0486 0.3699 0.3481
Schistosoma mansoni cpg binding protein 0.0029 0.0195 0.0188
Echinococcus granulosus dnaJ subfamily B 0.0397 0.3021 0.3015
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0022 0.0015
Brugia malayi CXXC zinc finger family protein 0.0028 0.0183 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0007 0.0025 0.0017
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0048 0.0334 0.0327
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0007 0.0025 0.0017
Brugia malayi steroid hormone receptor 0.0007 0.0025 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.0025 0.0017
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0048 0.0334 0.0327
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0007 0.0025 0.0017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.0025 0.0017
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1034 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.0025 0.0017
Loa Loa (eye worm) hypothetical protein 0.0029 0.0192 0.0184
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.0025 0.0017
Schistosoma mansoni microtubule-associated protein tau 0.0497 0.3786 0.3781
Loa Loa (eye worm) beta-glucuronidase 0.0038 0.0262 0.0255
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.0025 0.0017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0007 0.0025 0.0017
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1306 1 1
Loa Loa (eye worm) TAR-binding protein 0.0046 0.0319 0.0312
Echinococcus multilocularis slit 2 protein 0.0029 0.0192 0.0184
Onchocerca volvulus 0.0035 0.0236 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0033 0.0222 0.0214
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.0025 0.0017
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.0025 0.0017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.215 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0007 0.0025 0.0017
Brugia malayi EGF-like domain containing protein 0.0029 0.0192 0.0184
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0007 0.0025 0.0017
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0025 0.0017
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.0025 0.0017
Toxoplasma gondii aldehyde dehydrogenase 0.0044 0.0305 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0046 0.0319 0.0312
Echinococcus multilocularis dnaJ subfamily B 0.0397 0.3021 0.3015
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0022 0.0015
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.0025 0.0017
Echinococcus granulosus neurogenic locus notch protein 0.0029 0.0192 0.0184
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0287 0.1264
Echinococcus multilocularis pikachurin 0.0029 0.0192 0.0184
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0287 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0183 0.0176
Loa Loa (eye worm) steroid hormone receptor 0.0007 0.0025 0.0017
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.0025 0.0017
Loa Loa (eye worm) RNA binding protein 0.0046 0.0319 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0118 0.0874 0.4019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0033 0.0222 0.0214
Schistosoma mansoni tar DNA-binding protein 0.0046 0.0319 0.0312
Echinococcus multilocularis cpg binding protein 0.0029 0.0195 0.0188
Trichomonas vaginalis glycoside hydrolase, putative 0.0188 0.1415 0.6555
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0486 0.3699 0.3481
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Brugia malayi RNA binding protein 0.0046 0.0319 0.0312
Echinococcus granulosus microtubule associated protein 2 0.0497 0.3786 0.3781
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0007 0.0025 0.0017
Loa Loa (eye worm) abnormal epIthelia family member 0.0029 0.0192 0.0184
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0025 0.0017
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1306 1 1
Schistosoma mansoni thyroid hormone receptor 0.0007 0.0025 0.0017
Trichomonas vaginalis beta-galactosidase, putative 0.0118 0.0874 0.4019
Brugia malayi Thrombospondin N-terminal -like domain containing protein 0.0029 0.0192 0.0184
Schistosoma mansoni slit 0.0029 0.0192 0.0184
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0486 0.3699 0.3513
Trichomonas vaginalis beta-mannosidase, putative 0.0038 0.0262 0.1149
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0048 0.0334 0.039
Loa Loa (eye worm) hypothetical protein 0.0007 0.0025 0.0017
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0287 0.028
Schistosoma mansoni RAR-like nuclear receptor 0.0007 0.0025 0.0017
Echinococcus multilocularis survival motor neuron protein 1 0.017 0.1277 0.127
Schistosoma mansoni tar DNA-binding protein 0.0046 0.0319 0.0312
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0025 0.0017
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.0025 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0007 0.0025 0.0017
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.0025 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0222 0.0214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.215 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0007 0.0025 0.0017

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10.35 uM Displacement of [3H]DHT from human SHBG ChEMBL. 17149875
IC50 (binding) = 10.35 uM Displacement of [3H]DHT from human SHBG ChEMBL. 17149875
RBA (binding) = 714 Displacement of [3H]DHT from human SHBG relative to testosterone ChEMBL. 17149875
RBA (binding) = 714 Displacement of [3H]DHT from human SHBG relative to testosterone ChEMBL. 17149875

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.