Detailed information for compound 32550

Basic information

Technical information
  • TDR Targets ID: 32550
  • Name: 4-(((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2 -naphthalenyl)amino)carbonyl)benzoic acid
  • MW: 351.439 | Formula: C22H25NO3
  • H donors: 2 H acceptors: 3 LogP: 5.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
  • InChiKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbamoyl)benzoic acid
  • 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid
  • 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
  • 4-[oxo-[(1,1,4,4-tetramethyl-6-tetralinyl)amino]methyl]benzoic acid
  • 94497-51-5
  • AIDS-130644
  • AIDS130644
  • Am 80
  • AM-80
  • Am80
  • Amnoid
  • Amnoid (TN)
  • Amnolake
  • Amnoleuk
  • Benzoic acid, 4-(((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino)carbonyl)-
  • C12864
  • D01418
  • N-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl)-2-naphthyl)terephthalamic acid
  • NCI60_004716
  • NSC-608000
  • NSC608000
  • retinobenzoic acid
  • Tamibaro
  • Tamibarotene
  • Tamibarotene (JAN)
  • Terephthalic acid mono-5,5,8,8-tetramethyl- 5,6,7,8-tetrahydro-2-naphthylamide
  • Terephthalic acid mono-5,5,8,8-tetramethyl- 5,6,7, 8-tetrahydro-2-naphthylamide
  • TM-411
  • TOS-80
  • Z-208

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References
Rattus norvegicus Peripheral myelin protein 22 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Peripheral myelin protein 22   160 aa 129 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cpg binding protein 0.0037 0.0388 0.0648
Schistosoma mansoni cpg binding protein 0.0035 0.0363 0.0608
Schistosoma mansoni retinoic acid receptor RXR 0.0053 0.059 0.0987
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0053 0.059 0.0542
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0788 0.1317
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0151 0.0252
Echinococcus granulosus Nuclear hormone receptor HR96 0.0025 0.0246 0.034
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0421 0.0634
Brugia malayi nuclear hormone receptor family member odr-7 0.0025 0.0246 0.0185
Schistosoma mansoni hypothetical protein 0.0494 0.5981 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0151 0.0084
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 0.059 0.0919
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Brugia malayi hypothetical protein 0.0025 0.0246 0.0185
Echinococcus multilocularis thyroid hormone receptor alpha 0.0053 0.059 0.0919
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0025 0.0246 0.034
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0222
Onchocerca volvulus Bile acid receptor homolog 0.0053 0.059 0.0353
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0053 0.059 0.0542
Loa Loa (eye worm) nuclear receptor NHR-67 0.0025 0.0246 0.0183
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0246 0.034
Echinococcus multilocularis cpg binding protein 0.0037 0.0388 0.0578
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 0.059 0.0919
Entamoeba histolytica hypothetical protein 0.0039 0.0421 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0053 0.059 0.0919
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0151 0.0179
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0028 0.0283 0.0473
Brugia malayi Nuclear hormone receptor E75 0.0025 0.0246 0.0185
Brugia malayi TAR-binding protein 0.0069 0.0788 0.075
Echinococcus multilocularis nuclear receptor nhr 48 0.0025 0.0246 0.034
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0246 0.0412
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0053 0.059 0.0544
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0053 0.059 0.0542
Loa Loa (eye worm) RNA binding protein 0.0069 0.0788 0.0748
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0025 0.0246 0.0412
Echinococcus multilocularis ecdysone induced protein 78C 0.0053 0.059 0.0919
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0045 0.0074
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0035 0.5
Echinococcus granulosus geminin 0.0186 0.2209 0.3647
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0151 0.5
Brugia malayi nuclear receptor RXR 0.0028 0.0283 0.0224
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0053 0.059 0.0987
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.059 0.0544
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0421 0.0704
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0053 0.059 0.0544
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0053 0.059 0.0919
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0053 0.059 0.0987
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0743 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0053 0.059 0.0542
Schistosoma mansoni nuclear receptor 0.0025 0.0246 0.0412
Loa Loa (eye worm) steroid hormone receptor 0.0053 0.059 0.0542
Brugia malayi nuclear hormone receptor family member nhr-6 0.0025 0.0246 0.0185
Entamoeba histolytica hypothetical protein 0.0039 0.0421 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0788 0.0748
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0151 0.0086
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0151 0.0179
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0151 0.0179
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.007 0.0044
Brugia malayi nuclear receptor RXR 0.0025 0.0246 0.0185
Brugia malayi Nuclear hormone receptor E75 0.0025 0.0246 0.0185
Schistosoma mansoni RAR-like nuclear receptor 0.0053 0.059 0.0987
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Schistosoma mansoni nuclear receptor 0.0025 0.0246 0.0412
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.05 0.0767
Loa Loa (eye worm) DR-78 0.0025 0.0246 0.0183
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0788 0.1317
Brugia malayi hypothetical protein 0.0028 0.0283 0.0224
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.05 0.0767
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Brugia malayi ecdysone receptor 0.0025 0.0246 0.0185
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0053 0.059 0.0544
Echinococcus granulosus thyroid hormone receptor alpha 0.0025 0.0246 0.034
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0788 0.1252
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0151 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0421 0.0634
Onchocerca volvulus Protein ultraspiracle homolog 0.0053 0.059 0.0353
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0794 0.9656 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0053 0.059 0.0987
Loa Loa (eye worm) hypothetical protein 0.0769 0.9349 0.968
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0363 0.0306
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0151 0.0179
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0222
Brugia malayi Nuclear hormone receptor-like 1 0.0028 0.0283 0.0224
Brugia malayi nuclear hormone receptor 0.0794 0.9656 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0025 0.0246 0.034
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.05 0.0448
Schistosoma mansoni cpg binding protein 0.0037 0.0388 0.0648
Entamoeba histolytica hypothetical protein 0.0039 0.0421 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0788 0.1317
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0151 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0151 0.0179
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0222
Loa Loa (eye worm) nuclear hormone receptor 0.0025 0.0246 0.0183
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0222
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0151 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0053 0.059 0.0544
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Brugia malayi nuclear hormone receptor 0.0053 0.059 0.0544
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0053 0.059 0.0919
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0053 0.059 0.0544
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0788 0.075
Schistosoma mansoni hypothetical protein 0.0186 0.2209 0.3694
Brugia malayi nuclear receptor NHR-88 0.0053 0.059 0.0544
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.05 0.0836
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Schistosoma mansoni zinc finger protein 0.0025 0.0246 0.0412
Brugia malayi nuclear receptor NHR-67 0.0025 0.0246 0.0185
Brugia malayi RNA binding protein 0.0069 0.0788 0.075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.05 0.045
Echinococcus multilocularis FTZ F1 alpha 0.0053 0.059 0.0919
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0025 0.0246 0.0185
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.059 0.0544
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.05 0.0767
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0053 0.059 0.0919
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0028 0.0283 0.0222
Brugia malayi steroid hormone receptor 0.0053 0.059 0.0544
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0028 0.0283 0.0402
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0053 0.059 0.0919
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0053 0.059 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0053 0.059 0.0542
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0028 0.0283 0.0402
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0788 0.0748
Brugia malayi isocitrate dehydrogenase 0.0017 0.0151 0.0086
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Schistosoma mansoni coup transcription factor 0.0053 0.059 0.0987
Brugia malayi hypothetical protein 0.0039 0.0421 0.0368
Brugia malayi Nuclear hormone receptor-like 1 0.0028 0.0283 0.0224
Echinococcus granulosus tar DNA binding protein 0.0069 0.0788 0.1252
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0246 0.034
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0053 0.059 0.0987
Onchocerca volvulus 0.0053 0.059 0.0353
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0053 0.059 0.0544
Schistosoma mansoni steroid hormone receptor ad4bp 0.0053 0.059 0.0987
Brugia malayi orphan nuclear receptor NR2E1 0.0025 0.0246 0.0185
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0151 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Schistosoma mansoni hypothetical protein 0.0186 0.2209 0.3694
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0151 0.5
Brugia malayi tailless protein 0.0025 0.0246 0.0185
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0053 0.059 0.0919
Brugia malayi ecdysteroid receptor 0.0053 0.059 0.0544
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5981 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 0.059 0.0919
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0025 0.0246 0.034
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0151 0.0179
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0053 0.059 0.0987
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.059 0.0544
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0053 0.059 0.0919
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Brugia malayi hypothetical protein 0.0025 0.0246 0.0185
Brugia malayi conserved hypotetical protein 0.0025 0.0246 0.0185
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0839 0.1403
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0151 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0053 0.059 0.0542
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0025 0.0246 0.034
Brugia malayi hypothetical protein 0.0028 0.0283 0.0224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.05 0.0767
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0025 0.0246 0.0412
Schistosoma mansoni nuclear receptor nhr-48 0.0025 0.0246 0.0412
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 0.059 0.0919
Echinococcus granulosus cpg binding protein 0.0037 0.0388 0.0578
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0788 0.1317
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0151 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.059 0.0544
Schistosoma mansoni thyroid hormone receptor 0.0053 0.059 0.0987
Brugia malayi nuclear receptor NHR-88 0.0025 0.0246 0.0185
Echinococcus granulosus nuclear receptor nhr 48 0.0025 0.0246 0.034
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0053 0.059 0.0919
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0788 0.1317
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.05 0.0836
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.05 0.0836
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0053 0.059 0.0544
Schistosoma mansoni hypothetical protein 0.0062 0.0703 0.1176
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.059 0.0544
Echinococcus multilocularis geminin 0.0186 0.2209 0.3647
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.059 0.0544
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0222
Echinococcus granulosus ecdysone induced protein 78C 0.0053 0.059 0.0919
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0053 0.059 0.0919
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Brugia malayi photoreceptor-specific nuclear receptor 0.0053 0.059 0.0544
Onchocerca volvulus 0.0035 0.0363 0.012
Echinococcus granulosus FTZ F1 alpha 0.0053 0.059 0.0919
Loa Loa (eye worm) hypothetical protein 0.0053 0.059 0.0542
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0035 0.5
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0246 0.0412
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5981 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0035 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0035 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0053 0.059 0.0544
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.007 0.0044
Schistosoma mansoni thyroid hormone receptor 0.0053 0.059 0.0987
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0025 0.0246 0.034
Schistosoma mansoni nuclear hormone receptor 0.0053 0.059 0.0987
Brugia malayi CXXC zinc finger family protein 0.0035 0.0363 0.0307
Loa Loa (eye worm) hypothetical protein 0.0025 0.0246 0.0183
Entamoeba histolytica hypothetical protein 0.0039 0.0421 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0028 0.0283 0.0473
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0053 0.059 0.0987
Schistosoma mansoni hypothetical protein 0.0039 0.0421 0.0704
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0025 0.0246 0.034
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.059 0.0544

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Transactivation of full-length RXRalpha (unknown origin) expressed in African green monkey COS1 cells at 1000 nM by luciferase reporter gene assay ChEMBL. 23685180
Activity (binding) Transactivation of full-length RXRgamma (unknown origin) expressed in African green monkey COS1 cells at 1000 nM by luciferase reporter gene assay ChEMBL. 23685180
Activity (binding) Transactivation of full-length RXRbeta (unknown origin) expressed in African green monkey COS1 cells at 1000 nM by luciferase reporter gene assay ChEMBL. 23685180
Activity (functional) = 60 % Induction of human HL60 cell differentiation at 3.3 x 10'-10 M ChEMBL. 23217961
Activity (functional) = 68 % Induction of human HL60 cell differentiation into myeloid cells at 100 nM after 4 days by NBT reduction assay relative to control ChEMBL. 23685180
Activity (functional) = 85 % Antitumor activity against human U937 cells xenografted in athymic nude mouse assessed as T/C ratio at 20 mg/kg/day, po administered 10 days after tumor inoculation for 3 weeks ChEMBL. 23493449
Differentiated cells (functional) ~ 5 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-10 M ChEMBL. 11392543
Differentiated cells (functional) ~ 5 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-10 M ChEMBL. 11392543
Differentiated cells (functional) ~ 40 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-9.5 M ChEMBL. 11392543
Differentiated cells (functional) ~ 40 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-9.5 M ChEMBL. 11392543
Differentiated cells (functional) ~ 75 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-9 M ChEMBL. 11392543
Differentiated cells (functional) ~ 75 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-9 M ChEMBL. 11392543
Differentiated cells (functional) ~ 85 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-8 M ChEMBL. 11392543
Differentiated cells (functional) ~ 85 % HL-60 differentiation-inducing activity of the compound at a dose of 10e-8 M ChEMBL. 11392543
EC30 (functional) = 1.3 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
EC30 (functional) = 1.3 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
EC30 (functional) = 48 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor beta (RAR beta) ChEMBL. 10669568
EC30 (functional) = 48 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor beta (RAR beta) ChEMBL. 10669568
EC30 (functional) = 150 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor gamma (RAR gamma) ChEMBL. 10669568
EC30 (functional) = 150 nM Transcriptional activation in COS-1 cells expressing Retinoic Acid Receptor gamma (RAR gamma) ChEMBL. 10669568
EC50 (functional) = 45 nM Agonist activity at RARalpha ChEMBL. 20925433
EC50 (functional) = 235 nM Agonist activity at RARbeta ChEMBL. 20925433
EC50 (functional) = 591 nM Agonist activity at RARgamma ChEMBL. 20925433
ED30 (functional) = 0.67 nM Induction of HL-60 cell differentiation at Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
ED30 (functional) = 0.67 nM Induction of HL-60 cell differentiation at Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
ED50 (functional) = 0.00000000079 M Compound was tested for differentiation-inducing activity against human promyelocytic leukemia cell line HL-60 ChEMBL. 2795600
ED50 (functional) = 0.00000000079 M Ability to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes. ChEMBL. 2329565
ED50 (functional) = 0.00000000079 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
ED50 (functional) = 0.00000000079 M Compound was tested for differentiation-inducing activity against human promyelocytic leukemia cell line HL-60 ChEMBL. 2795600
ED50 (functional) = 0.00000000079 M Ability to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes. ChEMBL. 2329565
ED50 (functional) = 0.00000000079 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
ED50 (functional) = 0.00000000079 M The ability of the compound to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes was determined by nitro blue tetrazolium (NBT) reduction assay ChEMBL. 8182710
ED50 (functional) = 0.0000000008 M Effective concentration of the compound required for induction of differentiation of HL-60 cells into mature granulocytes. ChEMBL. 15261256
ED50 (functional) = 0.0000000008 M Effective concentration of the compound required for induction of differentiation of HL-60 cells into mature granulocytes. ChEMBL. 15261256
ED50 (functional) = 7.9 M The ability of the compound to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes was determined by nitro blue tetrazolium (NBT) reduction assay ChEMBL. 8182710
FC (binding) = 5 Transactivation of Gal4-fused RARgamma (unknown origin) expressed in African green monkey COS1 cells at 100 nM by luciferase reporter gene assay relative to DMSO-treated control ChEMBL. 23685180
FC (binding) = 24 Transactivation of Gal4-fused RARbeta (unknown origin) expressed in African green monkey COS1 cells at 100 nM by luciferase reporter gene assay relative to DMSO-treated control ChEMBL. 23685180
FC (binding) = 66 Transactivation of Gal4-fused RARalpha (unknown origin) expressed in African green monkey COS1 cells at 100 nM by luciferase reporter gene assay relative to DMSO-treated control ChEMBL. 23685180
GI50 (functional) -4.764 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.751 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.747 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.634 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.624 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.607 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.593 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.591 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.53 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.438 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.352 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.262 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 78 nM Binding affinity for Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
IC50 (binding) = 78 nM Binding affinity for Retinoic Acid Receptor alpha (RAR alpha) ChEMBL. 10669568
IC50 (functional) = 4.81 uM Antiproliferative activity against human NB4 cells after 48 hrs by MTT assay ChEMBL. 22014829
IC50 (functional) = 4.81 uM Cytotoxicity against Homo sapiens (human) NB4 cells assessed as growth inhibition after 48 hr by MTT assay ChEMBL. No reference
IC50 (functional) = 6 uM Antiproliferative activity against human HL60 cells ChEMBL. 19443225
IC50 (functional) = 8.94 uM Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 22014829
IC50 (functional) = 17.3 uM Antiproliferative activity against human Jurkat cells ChEMBL. 19443225
IC50 (functional) = 19.5 uM Antiproliferative activity against human MOLT4 cells ChEMBL. 19443225
IC50 (functional) = 20.2 uM Antiproliferative activity against human U937 cells ChEMBL. 19443225
IC50 (functional) = 42.37 uM Antiproliferative activity against human K562 cells after 48 hrs by MTT assay ChEMBL. 22014829
IC50 (binding) > 250 uM Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis ChEMBL. 24363888
Ki (functional) = 6.5 nM Agonistic activity of the compound towards retinoic acid receptor-alpha ChEMBL. 9435893
Ki (functional) = 6.5 nM Agonistic activity of the compound towards retinoic acid receptor-alpha ChEMBL. 9435893
Ki (functional) = 30 nM Agonistic activity of the compound towards retinoic acid receptor-beta ChEMBL. 9435893
Ki (functional) = 30 nM Agonistic activity of the compound towards retinoic acid receptor-beta ChEMBL. 9435893
MIC (functional) = 400 uM Antibacterial activity against Escherichia coli assessed as complete growth inhibition after 24 hrs by standard microdilution assay ChEMBL. 24363888
Potency (functional) 0.1142 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.4889 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 36.1254 uM PUBCHEM_BIOASSAY: Biochemical firefly luciferase enzyme assay for NPC. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Ratio (functional) = 3.5 Ratio of the ED50 of compound to that of ED50 of retinoic acid, expressed as relative activity ChEMBL. 3184125
Relative activity (functional) = 350 Relative activity expressed as mean of ratio of effective dose of retinic acid against HL-60 cell versus the compound ChEMBL. 2795600
Relative activity (functional) = 350 The ability of the compound to induce differentiation of human promyelocytic leukemia cell line HL-60 to mature granulocytes relative to retinoic acid was determined by nitro blue tetrazolium (NBT) reduction assay ChEMBL. 8182710
Relative luciferase response (functional) ~ 3 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-9 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 3 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-10 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 7 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-8 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 12 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-9 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 23 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-8 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 27 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-7 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 27 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-6 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 32 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-7 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 3 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-10 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 3 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-9 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 7 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-8 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 12 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-9 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 23 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-8 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 27 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-7 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 27 Agonistic activity on Retinoic acid receptor beta by transcriptional activation in COS-1 cells incubated at 10e-6 M ChEMBL. 11392543
Relative luciferase response (functional) ~ 32 Agonistic activity on Retinoic acid receptor alpha by transcriptional activation in COS-1 cells incubated at 10e-7 M ChEMBL. 11392543

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19443225

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.
 
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External resources for this compound

Bibliographic References

10 literature references were collected for this gene.

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