Detailed information for compound 1285811

Basic information

Technical information
  • TDR Targets ID: 1285811
  • Name: 4-(2-chlorophenyl)-2-ethylsulfanyl-6-hydroxy- 5-(thiophene-2-carbonyl)-6-(trifluoromethyl)- 4,5-dihydro-1H-pyridine-3-carbonitrile
  • MW: 472.931 | Formula: C20H16ClF3N2O2S2
  • H donors: 2 H acceptors: 3 LogP: 5.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSC1=C(C#N)C(C(C(N1)(O)C(F)(F)F)C(=O)c1cccs1)c1ccccc1Cl
  • InChi: 1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3
  • InChiKey: HFKBYHDNFZKCMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2-chlorophenyl)-2-(ethylthio)-6-hydroxy-5-[oxo-(2-thienyl)methyl]-6-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carbonitrile
  • 4-(2-chlorophenyl)-2-(ethylthio)-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carbonitrile
  • 4-(2-chlorophenyl)-2-ethylsulfanyl-6-hydroxy-5-thiophen-2-ylcarbonyl-6-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carbonitrile
  • SMR000176683
  • BAS 01235606
  • 4-(2-Chloro-phenyl)-2-ethylsulfanyl-6-hydroxy-5-(thiophene-2-carbonyl)-6-trifluoromethyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
  • MLS000563879

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) inositol-1 0.0045 0.1088 0.109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1189 0.1709
Loa Loa (eye worm) hypothetical protein 0.0033 0.0644 0.0645
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0145 0.0123
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1189 0.1115
Loa Loa (eye worm) hypothetical protein 0.0286 0.9982 1
Schistosoma mansoni lamin 0.0033 0.0644 0.0816
Loa Loa (eye worm) hypothetical protein 0.0041 0.0961 0.0963
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2148 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1189 0.1172
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0889 0.087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1189 0.1192
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1592 0.1522
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2148 0.2135
Echinococcus multilocularis musashi 0.0033 0.0644 0.0624
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0772 0.1027
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0644 0.0645
Schistosoma mansoni hypothetical protein 0.0185 0.6257 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0145 0.0123
Onchocerca volvulus 0.0058 0.1592 0.1013
Schistosoma mansoni inositol monophosphatase 0.0045 0.1088 0.1543
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0772 0.1027
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0772 0.0753
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0889 0.1217
Echinococcus multilocularis lamin 0.0033 0.0644 0.0624
Schistosoma mansoni lamin 0.0033 0.0644 0.0816
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0145 0.0123
Loa Loa (eye worm) hypothetical protein 0.0032 0.0622 0.0623
Brugia malayi Pre-SET motif family protein 0.0036 0.0772 0.0694
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0772 0.0753
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1088 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0022
Onchocerca volvulus 0.0036 0.0772 0.0137
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1664 0.1595
Brugia malayi Inositol-1 0.0045 0.1088 0.1013
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9982 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1088 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.6257 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0145 0.006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1189 0.1709
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0644 0.0645
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2148 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1088 0.2295
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4763 0.4772
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2148 0.3278
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0889 0.087
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1189 0.1172
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0916 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0772 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0145 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0772 0.1027
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9982 1
Echinococcus granulosus geminin 0.0185 0.6257 0.626
Loa Loa (eye worm) hypothetical protein 0.0036 0.0772 0.0774
Schistosoma mansoni intermediate filament proteins 0.0033 0.0644 0.0816
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1088 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1189 0.1172
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4763 0.4772
Brugia malayi Pre-SET motif family protein 0.0251 0.8718 0.8723
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2148 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1189 0.1172
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0644 0.0564
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1664 0.1667
Loa Loa (eye worm) hypothetical protein 0.006 0.1664 0.1667
Schistosoma mansoni hypothetical protein 0.0039 0.0889 0.1217
Schistosoma mansoni inositol monophosphatase 0.0045 0.1088 0.1543
Echinococcus granulosus lamin dm0 0.0033 0.0644 0.0624
Echinococcus granulosus lamin 0.0033 0.0644 0.0624
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0772 0.0753
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1088 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.1592 0.2367
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0772 0.1027
Echinococcus granulosus GPCR family 2 0.0019 0.0145 0.0123
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1088 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0145 0.0123
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2148 0.3278
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0086 0.0086
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2148 0.2135
Loa Loa (eye worm) hypothetical protein 0.0019 0.0145 0.0145
Echinococcus granulosus intermediate filament protein 0.0033 0.0644 0.0624
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1189 0.1709
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2148 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1664 0.1595
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0961 0.0884
Echinococcus multilocularis lamin dm0 0.0033 0.0644 0.0624
Echinococcus multilocularis geminin 0.0185 0.6257 0.626
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2148 1
Brugia malayi MH2 domain containing protein 0.0144 0.4763 0.4726
Schistosoma mansoni survival motor neuron protein 0.0058 0.1592 0.2367
Brugia malayi hypothetical protein 0.0286 0.9982 1
Brugia malayi hypothetical protein 0.0039 0.0889 0.0811
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2148 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0724 0.0704
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8718 0.8734
Brugia malayi intermediate filament protein 0.0033 0.0644 0.0564
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1088 0.107
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0145 0.0123
Schistosoma mansoni hypothetical protein 0.0041 0.0961 0.1335
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1088 0.107

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.17373 uM PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) = 0.87843 uM PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) 20 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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

No literature references available for this target.

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