Detailed information for compound 1086581

Basic information

Technical information
  • TDR Targets ID: 1086581
  • Name: 2-[4-[4-(butylcarbamoyl)-2-[(2,4-dichlorophen yl)sulfonylamino]phenoxy]-3-methoxyphenyl]ace tic acid
  • MW: 581.465 | Formula: C26H26Cl2N2O7S
  • H donors: 3 H acceptors: 5 LogP: 5.19 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCNC(=O)c1ccc(c(c1)NS(=O)(=O)c1ccc(cc1Cl)Cl)Oc1ccc(cc1OC)CC(=O)O
  • InChi: 1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
  • InChiKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[4-(butylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxy-phenyl]acetic acid
  • 2-[4-[4-(butylamino-oxomethyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
  • 2-[4-[4-(butylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxy-phenyl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Chemoattractant receptor-homologous molecule expressed on Th2 cells Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor (DP) Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor 2 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase-related 0.0146 0.0744 0.1729
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0042 0.0109
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0237 0.2873
Echinococcus multilocularis microtubule associated protein 2 0.0714 0.4213 0.4202
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0069 0.0273 0.3589
Brugia malayi Muscleblind-like protein 0.0156 0.0807 0.28
Trypanosoma brucei carbonic anhydrase-like protein 0.0245 0.1347 1
Schistosoma mansoni patched 1 0.0044 0.0123 0.0248
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146 0.0744 0.2576
Echinococcus granulosus carbonic anhydrase 0.0146 0.0744 0.0872
Loa Loa (eye worm) hypothetical protein 0.0044 0.0123 0.0433
Echinococcus granulosus WGR domain containing protein 0.0044 0.0119 0.0121
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0028 0.0323
Onchocerca volvulus 0.0203 0.1094 0.6097
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0064 0.0216
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.17 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0097 0.0448 0.2634
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0029 0.0028 0.0323
Brugia malayi hypothetical protein 0.0082 0.0357 0.1201
Echinococcus multilocularis serotonin transporter 0.016 0.0828 0.0811
Onchocerca volvulus 0.0029 0.0028 0.0052
Loa Loa (eye worm) hypothetical protein 0.0054 0.0183 0.0647
Echinococcus multilocularis pyruvate kinase 0.0035 0.0064 0.0045
Echinococcus multilocularis BC026374 protein (S09 family) 0.0082 0.0357 0.0339
Toxoplasma gondii hypothetical protein 0.0146 0.0744 1
Mycobacterium ulcerans hypothetical protein 0.0097 0.0448 0.5775
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0357 0.0806
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0215 0.0237
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0303 0.0285
Schistosoma mansoni carbonic anhydrase 0.0146 0.0744 0.1729
Echinococcus granulosus poly ADP ribose polymerase 1 0.014 0.0709 0.083
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0029 0.0028 0.0033
Onchocerca volvulus 0.0082 0.0357 0.1917
Plasmodium falciparum glutathione reductase 0.0064 0.0243 0.3102
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0146 0.0744 0.2576
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0064 0.0225
Brugia malayi AMP-binding enzyme family protein 0.0097 0.0448 0.1525
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0215 0.0197
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0245 0.1347 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0225
Trichomonas vaginalis spcc417.12 protein, putative 0.0082 0.0357 0.1967
Loa Loa (eye worm) carboxylesterase 0.0082 0.0357 0.1258
Echinococcus granulosus carbonic anhydrase II 0.0245 0.1347 0.1598
Loa Loa (eye worm) hypothetical protein 0.0073 0.0297 0.105
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0028 0.0033
Echinococcus multilocularis acetylcholinesterase 0.0488 0.2833 0.282
Loa Loa (eye worm) hypothetical protein 0.0487 0.2826 0.9975
Loa Loa (eye worm) hypothetical protein 0.016 0.0828 0.2922
Schistosoma mansoni hypothetical protein 0.0043 0.0113 0.0225
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0064 0.0257
Echinococcus multilocularis carbonic anhydrase 0.0146 0.0744 0.0726
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0073 0.0297 0.3912
Schistosoma mansoni acetylcholinesterase 0.0082 0.0357 0.0806
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0097 0.0448 0.5912
Loa Loa (eye worm) acetylcholinesterase 1 0.0488 0.2833 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.014 0.0709 0.0691
Echinococcus granulosus BC026374 protein S09 family 0.0082 0.0357 0.0407
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0237 0.1584
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Plasmodium falciparum acyl-CoA synthetase 0.0073 0.0297 0.3847
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0245 0.1347 0.4754
Schistosoma mansoni hypothetical protein 0.0099 0.0459 0.1051
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0123 0.0104
Schistosoma mansoni acetyl-CoA synthetase 0.0029 0.0028 0.0022
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Schistosoma mansoni cellular tumor antigen P53 0.0203 0.1094 0.2563
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0069 0.0273 0.3589
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0064 0.0274
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0082 0.0357 0.4698
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0029 0.0028 0.0323
Echinococcus multilocularis acetylcholinesterase 0.0488 0.2833 0.282
Echinococcus multilocularis Niemann Pick C1 protein 0.0147 0.0751 0.0734
Brugia malayi Carboxylesterase family protein 0.0082 0.0357 0.1201
Loa Loa (eye worm) hypothetical protein 0.0073 0.0297 0.105
Loa Loa (eye worm) hypothetical protein 0.016 0.0828 0.2922
Mycobacterium ulcerans carboxylesterase, LipT 0.0082 0.0357 0.4521
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0215 0.2821
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0029 0.0028 0.0126
Echinococcus granulosus carbonic anhydrase 0.0146 0.0744 0.0872
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0357 0.0806
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Schistosoma mansoni survival motor neuron protein 0.0099 0.0459 0.1051
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0123 0.0433
Echinococcus granulosus neuroligin 0.0082 0.0357 0.0407
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Brugia malayi Carboxylesterase family protein 0.0082 0.0357 0.1201
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0123 0.0125
Trypanosoma brucei trypanothione reductase 0.0064 0.0243 0.1635
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0031 0.0042 0.0198
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0148 0.0755 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.016 0.0828 0.2875
Plasmodium falciparum pyruvate kinase 0.0035 0.0064 0.0625
Entamoeba histolytica acyl-CoA synthetase, putative 0.0097 0.0448 0.2634
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0064 0.0497
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0082 0.0357 0.0407
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0055 0.019 0.0671
Echinococcus granulosus Niemann Pick C1 protein 0.0103 0.0481 0.0557
Loa Loa (eye worm) oxidoreductase 0.0029 0.0028 0.0098
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0064 0.0274
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0073 0.0297 0.3709
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0237 0.3009
Echinococcus multilocularis survival motor neuron protein 1 0.0487 0.2826 0.2813
Loa Loa (eye worm) hypothetical protein 0.0077 0.0323 0.1141
Echinococcus granulosus pyruvate kinase 0.0035 0.0064 0.0055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Brugia malayi AMP-binding enzyme family protein 0.0097 0.0448 0.1525
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0105 0.0491 0.1127
Entamoeba histolytica acyl-coA synthetase, putative 0.0097 0.0448 0.2634
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0029 0.0028 0.0011
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0237 0.2873
Brugia malayi hypothetical protein 0.0487 0.2826 0.9975
Entamoeba histolytica hypothetical protein 0.0074 0.0303 0.1784
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.0459 0.1567
Echinococcus granulosus tumor protein p63 0.1389 0.8329 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0215 0.047
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0029 0.0028 0.0323
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0237 0.2873
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0215 0.2582
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0064 0.0161
Leishmania major 4-coumarate:coa ligase-like protein 0.0097 0.0448 0.3185
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0064 0.0225
Brugia malayi AMP-binding enzyme family protein 0.0097 0.0448 0.1525
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.0347 0.1225
Brugia malayi Cytochrome P450 family protein 0.0031 0.0042 0.0084
Loa Loa (eye worm) hypothetical protein 0.0107 0.0504 0.178
Schistosoma mansoni hypothetical protein 0.0074 0.0303 0.0679
Loa Loa (eye worm) hypothetical protein 0.0203 0.1094 0.3861
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0077 0.0323 0.224
Leishmania major 4-coumarate:coa ligase-like protein 0.0097 0.0448 0.3185
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0148 0.0755 1
Brugia malayi Carboxylesterase family protein 0.0488 0.2833 1
Loa Loa (eye worm) thioredoxin reductase 0.0064 0.0243 0.0859
Loa Loa (eye worm) CYP4Cod1 0.0031 0.0042 0.0149
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0077 0.0323 0.0726
Echinococcus granulosus acetylcholinesterase 0.0488 0.2833 0.3386
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0028 0.0323
Loa Loa (eye worm) hypothetical protein 0.0488 0.2833 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.17 1
Echinococcus granulosus Niemann Pick C1 protein 0.0147 0.0751 0.0882
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0077 0.0323 0.224
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Brugia malayi hypothetical protein 0.0316 0.1782 0.6266
Brugia malayi Thioredoxin reductase 0.0064 0.0243 0.0799
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0082 0.0357 0.1967
Brugia malayi CHE-14 protein 0.0044 0.0123 0.037
Loa Loa (eye worm) carboxylesterase 0.0082 0.0357 0.1258
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0082 0.0357 0.0339
Echinococcus multilocularis pyruvate kinase 0.0035 0.0064 0.0045
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0029 0.0028 0.0323
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0103 0.0481 0.2833
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0146 0.0742 0.998
Loa Loa (eye worm) hypothetical protein 0.0146 0.0744 0.2625
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0097 0.0448 0.5775
Echinococcus granulosus expressed conserved protein 0.0097 0.0443 0.0511
Echinococcus granulosus pyruvate kinase 0.0035 0.0064 0.0055
Giardia lamblia Fructose-bisphosphate aldolase 0.0303 0.17 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0029 0.0028 0.0323
Loa Loa (eye worm) hypothetical protein 0.0146 0.0744 0.2625
Echinococcus granulosus carbonic anhydrase 0.0146 0.0744 0.0872
Onchocerca volvulus 0.016 0.0828 0.4588
Schistosoma mansoni hypothetical protein 0.0043 0.0113 0.0225
Loa Loa (eye worm) hypothetical protein 0.0097 0.0448 0.1581
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0064 0.0257
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0028 0.0033
Leishmania major pyruvate kinase 0.0035 0.0064 0.0274
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0029 0.0028 0.0098
Loa Loa (eye worm) hypothetical protein 0.0146 0.0744 0.2625
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0237 0.3103
Toxoplasma gondii thioredoxin reductase 0.0064 0.0243 0.3102
Loa Loa (eye worm) hypothetical protein 0.0103 0.0481 0.17
Loa Loa (eye worm) hypothetical protein 0.0097 0.0448 0.1581
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Schistosoma mansoni gliotactin 0.0082 0.0357 0.0806
Schistosoma mansoni microtubule-associated protein tau 0.0714 0.4213 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0097 0.0448 0.5775
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0028 0.0323
Brugia malayi Carboxylesterase family protein 0.0082 0.0357 0.1201
Loa Loa (eye worm) hypothetical protein 0.0156 0.0807 0.2847
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0082 0.0357 0.4698
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146 0.0744 0.2576
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0082 0.0357 0.4698
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Schistosoma mansoni neuroligin 3 (S09 family) 0.0082 0.0357 0.0806
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0064 0.1624
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0077 0.0323 0.0305
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0245 0.1347 0.3167
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0488 0.2833 0.671
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0064 0.0216
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0123 0.0569
Trypanosoma cruzi trypanothione reductase, putative 0.0064 0.0243 0.1635
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0215 0.1424
Plasmodium falciparum thioredoxin reductase 0.0064 0.0243 0.3102
Echinococcus multilocularis muscleblind protein 1 0.0156 0.0807 0.0789
Echinococcus multilocularis carbonic anhydrase II 0.0245 0.1347 0.1331
Schistosoma mansoni hypothetical protein 0.0146 0.0744 0.1729
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146 0.0744 0.2576
Trypanosoma brucei poly(adp-ribose) polymerase 0.0077 0.0323 0.224
Schistosoma mansoni pyruvate kinase 0.0035 0.0064 0.0108
Mycobacterium ulcerans acyl-CoA synthetase 0.0097 0.0448 0.5775
Schistosoma mansoni pyruvate kinase 0.0035 0.0064 0.0108
Leishmania major cytochrome p450-like protein 0.0031 0.0042 0.0109
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0357 0.0806
Brugia malayi Cytochrome P450 family protein 0.0031 0.0042 0.0084
Entamoeba histolytica hypothetical protein 0.0074 0.0303 0.1784
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0029 0.0028 0.0033
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Onchocerca volvulus 0.0082 0.0357 0.1917
Loa Loa (eye worm) hypothetical protein 0.0488 0.2833 1
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0029 0.0028 0.0009
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0146 0.0744 0.2576
Echinococcus multilocularis pyruvate kinase 0.0027 0.0019 0.0001
Echinococcus multilocularis carbonic anhydrase 0.0146 0.0744 0.0726
Leishmania major pyruvate kinase 0.0035 0.0064 0.0274
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0215 0.07
Brugia malayi Niemann-Pick C1 protein precursor 0.0103 0.0481 0.1645
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0067 0.026 0.0575
Schistosoma mansoni poly [ADP-ribose] polymerase 0.014 0.0709 0.1645
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0029 0.0028 0.0323
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0097 0.0448 0.5775
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.014 0.0709 0.4169
Loa Loa (eye worm) hypothetical protein 0.0073 0.0297 0.105
Leishmania major 4-coumarate:coa ligase-like protein 0.0097 0.0448 0.3185
Brugia malayi Carboxylesterase family protein 0.0082 0.0357 0.1201
Loa Loa (eye worm) norepinephrine transporter 0.016 0.0828 0.2922
Loa Loa (eye worm) solute carrier family 6 member 4 0.016 0.0828 0.2922
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0146 0.0744 0.2625
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0064 0.0804
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0097 0.0448 0.5775
Schistosoma mansoni carbonic anhydrase-related 0.0146 0.0744 0.1729
Plasmodium vivax acyl-CoA synthetase, putative 0.0073 0.0297 1
Echinococcus multilocularis tumor protein p63 0.1389 0.8329 0.8326
Loa Loa (eye worm) glutathione reductase 0.0064 0.0243 0.0859
Schistosoma mansoni sodium/chloride dependent transporter 0.016 0.0828 0.1929
Plasmodium falciparum carbonic anhydrase 0.0146 0.0744 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0032 0.0049 0.0031
Echinococcus granulosus carboxylesterase 5A 0.0488 0.2833 0.3386
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0237 0.052
Entamoeba histolytica hypothetical protein 0.0074 0.0303 0.1784
Loa Loa (eye worm) hypothetical protein 0.0097 0.0448 0.1581
Brugia malayi Cytochrome P450 family protein 0.0081 0.0347 0.1168
Loa Loa (eye worm) hypothetical protein 0.0156 0.0807 0.2847
Leishmania major carbonic anhydrase-like protein 0.0245 0.1347 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0042 0.0149
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0073 0.0297 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0064 0.0243 0.0225
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0029 0.0028 0.0098
Echinococcus multilocularis protein dispatched 1 0.005 0.0161 0.0143
Onchocerca volvulus 0.0082 0.0357 0.1917
Schistosoma mansoni hypothetical protein 0.0043 0.0113 0.0225
Loa Loa (eye worm) hypothetical protein 0.0316 0.1782 0.6291
Plasmodium vivax glutathione reductase, putative 0.0064 0.0243 0.8063
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0027 0.0018 0.0065
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0028 0.0033
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0064 0.0225
Chlamydia trachomatis pyruvate kinase 0.0035 0.0064 0.1624
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0028 0.0323
Echinococcus granulosus muscleblind protein 0.0156 0.0807 0.0948
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0245 0.1347 1
Onchocerca volvulus 0.0097 0.0448 0.2434
Echinococcus granulosus acetylcholinesterase 0.0488 0.2833 0.3386
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0303 0.0343
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0615 0.2171
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0064 0.0625
Mycobacterium ulcerans acyl-CoA synthetase 0.0097 0.0448 0.5775
Echinococcus granulosus survival motor neuron protein 1 0.0487 0.2826 0.3378
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Toxoplasma gondii propionate-CoA ligase 0.0029 0.0028 0.0126
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0064 0.0257
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0064 0.0161
Plasmodium vivax thioredoxin reductase, putative 0.0064 0.0243 0.8063
Brugia malayi WGR domain containing protein 0.014 0.0709 0.2452
Echinococcus multilocularis carbonic anhydrase 0.0146 0.0744 0.0726
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0042 0.0109
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0148 0.0755 1
Plasmodium vivax acetyl-CoA synthetase, putative 0.0029 0.0028 0.0329
Loa Loa (eye worm) hypothetical protein 0.016 0.0828 0.2922
Loa Loa (eye worm) hypothetical protein 0.0073 0.0297 0.105
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0097 0.0448 0.5912
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0237 0.0219
Echinococcus multilocularis expressed conserved protein 0.0097 0.0443 0.0426
Echinococcus multilocularis para nitrobenzyl esterase 0.0082 0.0357 0.0339
Onchocerca volvulus 0.0099 0.0459 0.25
Entamoeba histolytica hypothetical protein 0.0074 0.0303 0.1784
Echinococcus granulosus thioredoxin glutathione reductase 0.0064 0.0243 0.0271
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Onchocerca volvulus 0.0029 0.0028 0.0052
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0029 0.0028 0.0163
Schistosoma mansoni hypothetical protein 0.0043 0.0113 0.0225
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0245 0.1347 0.4719
Schistosoma mansoni BC026374 protein (S09 family) 0.0082 0.0357 0.0806
Echinococcus multilocularis neuroligin 0.0082 0.0357 0.0339
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0029 0.0028 0.0126
Brugia malayi glutathione reductase 0.0064 0.0243 0.0799
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.17 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0028 0.0098
Leishmania major trypanothione reductase 0.0064 0.0243 0.1635
Trypanosoma brucei cytochrome P450, putative 0.0031 0.0042 0.0109
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0097 0.0448 0.5775
Echinococcus multilocularis Niemann Pick C1 protein 0.0103 0.0481 0.0464
Loa Loa (eye worm) hypothetical protein 0.0029 0.0028 0.0098
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0097 0.0448 0.5775
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0064 0.0243 0.3193
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0245 0.1347 0.4719
Loa Loa (eye worm) serotonin transporter b 0.016 0.0828 0.2922
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0069 0.0273 0.3589
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Schistosoma mansoni carbonic anhydrase-related 0.0146 0.0744 0.1729
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0215 0.2582
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0042 0.0149
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0029 0.0028 0.0126
Echinococcus granulosus para nitrobenzyl esterase 0.0082 0.0357 0.0407
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0027 0.0018 0.0065
Onchocerca volvulus 0.0029 0.0028 0.0052
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0615 0.2171
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0237 0.0263
Brugia malayi hypothetical protein 0.0074 0.0303 0.1012
Onchocerca volvulus 0.0316 0.1782 1
Treponema pallidum fructose-bisphosphate aldolase 0.0303 0.17 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0077 0.0323 0.0367
Brugia malayi WGR domain containing protein 0.0077 0.0323 0.1082
Loa Loa (eye worm) hypothetical protein 0.0027 0.0018 0.0065
Echinococcus granulosus poly (ADP ribose) polymerase 0.0044 0.0119 0.0121
Echinococcus multilocularis protein patched 0.0044 0.0123 0.0104
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0029 0.0028 0.0323
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0191 0.0674
Mycobacterium ulcerans acyl-CoA synthetase 0.0097 0.0448 0.5775
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.016 0.0828 0.1929
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0123 0.0125
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0069 0.0273 0.3589
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0028 0.0033
Onchocerca volvulus 0.0033 0.0052 0.019
Loa Loa (eye worm) hypothetical protein 0.0073 0.0297 0.105
Loa Loa (eye worm) carboxylesterase 0.0488 0.2833 1
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0303 0.0679
Onchocerca volvulus 0.0082 0.0357 0.1917
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0245 0.1347 0.3167
Echinococcus multilocularis carboxylesterase 5A 0.0488 0.2833 0.282
Echinococcus granulosus microtubule associated protein 2 0.0714 0.4213 0.5047
Echinococcus multilocularis muscleblind protein 0.0156 0.0807 0.0789
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0064 0.0274
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0237 0.052
Loa Loa (eye worm) hypothetical protein 0.0082 0.0357 0.1258
Echinococcus granulosus serotonin transporter 0.016 0.0828 0.0974
Brugia malayi MH2 domain containing protein 0.0125 0.0615 0.212
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0064 0.0274
Onchocerca volvulus 0.0082 0.0357 0.1917
Brugia malayi Carboxylesterase family protein 0.0488 0.2833 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.0064 0.0497
Loa Loa (eye worm) carbonic anhydrase 3 0.0245 0.1347 0.4754

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Displacement of [3H]-PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells ChEMBL. 19804971
IC50 (binding) = 3 nM Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting ChEMBL. 24825301
IC50 (binding) = 12 nM Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting ChEMBL. 24825301
IC50 (binding) = 0.003 uM Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting ChEMBL. 19804971
IC50 (binding) = 0.003 uM Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA ChEMBL. 22119474
IC50 (binding) = 0.003 uM Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin ChEMBL. 24900313
IC50 (binding) = 0.012 uM Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting ChEMBL. 19804971
IC50 (binding) = 0.012 uM Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA ChEMBL. 22119474
IC50 (binding) = 0.012 uM Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin ChEMBL. 24900313
IC50 (binding) = 0.021 uM Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma ChEMBL. 22119474
IC50 (binding) = 0.021 uM Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma ChEMBL. 22264478
IC50 (binding) = 0.021 uM Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma ChEMBL. 24900313
IC50 (binding) = 0.28 uM Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma ChEMBL. 22119474
IC50 (binding) = 0.28 uM Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma ChEMBL. 22264478
IC50 (binding) = 0.28 uM Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma ChEMBL. 24900313
IC50 (binding) = 30 uM Displacement of [3H]SQ29548 from human TP receptor transfected in HEK 293 EBNA cells ChEMBL. 19804971
Inhibition (ADMET) Time dependent inhibition of human liver microsome CYP3A4 activity assessed as percentage remaining activity by measuring 6-beta-OH-testosterone formation at 15 uM for 15 mins using 200 uM testosterone as a substrate by LC/MS/MS analysis ChEMBL. 24825301
Kb (functional) = 0.05 nM Antagonist activity at CRTH2 receptor in human eosinophol assessed as inhibition of PGD2-induced eosinophol shape change preincubated for 10 mins prior PGD2 stimulation measured after 10 mins by FACS flow cytometry ChEMBL. 22264478
Kb (functional) = 0.09 nM Antagonist activity at CRTH2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change preincubated for 10 mins before PGD2 challenge by FACS analysis ChEMBL. 22119474
Kb (binding) = 1 nM Inhibition of PGD2-induced CRTH2 internalization in human CD16 negative granulocytes by flow cytometry ChEMBL. 24900313
Kb (functional) = 42 nM Antagonist activity at DP receptor in PGD2-stimulated human platelets in 80% whole blood assessed as inhibition of IBMX-stimulated cAMP production preincubated for 30 mins prior PGD2 stimulation measured after 60 mins by immunoassay ChEMBL. 22264478
Kb (functional) = 148 nM Antagonist activity at human CRTH2 receptor in human whole blood cells assessed as inhibition of PGD2-induced cAMP formation by ELISA ChEMBL. 24900313
Kb (functional) = 170 nM Antagonist activity at DP receptor in human whole blood assessed as inhibition of PGD2-induced cAMP accumulation preincubated for 30 mins before PGD2 challenge measured after 60 mins by direct immunoassay ChEMBL. 22119474
Ki (binding) = 1 nM Inhibition of PGD2-induced CRTH2 receptor internalization of CD16 negative granulocytes in human whole blood by flow cytometry ChEMBL. 19804971
Ki (functional) = 148 nM Antagonist activity at DP receptor in human platelets assessed as inhibition of PGD2-induced cAMP production by competitive ELISA ChEMBL. 19804971
Ki (binding) = 44 uM Inhibition of EP2 expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP production ChEMBL. 19804971
Ki (binding) = 44 uM Inhibition of EP4 expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP production ChEMBL. 19804971

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.
 
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External resources for this compound

Bibliographic References

5 literature references were collected for this gene.

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