Detailed information for compound 1776162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.676 | Formula: C28H38N2O7S
  • H donors: 4 H acceptors: 6 LogP: -1.59 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNC(CC(=O)O)CC(=O)O
  • InChi: 1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
  • InChiKey: CZGVOBIGEBDYTP-VSGBNLITSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus solute carrier family 10, member 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 10 (sodium/bile acid cotransporter), member 2 Starlite/ChEMBL References
Rattus norvegicus Ileal sodium/bile acid cotransporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum ko:K03453 bile acid:Na+ symporter, BASS family, putative Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma mansoni sodium-bile acid cotransporter related Get druggable targets OG5_128996 All targets in OG5_128996
Onchocerca volvulus Get druggable targets OG5_128996 All targets in OG5_128996
Brugia malayi Sodium Bile acid symporter family protein Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma mansoni sodium-bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing Get druggable targets OG5_128996 All targets in OG5_128996
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni sodium-bile acid cotransporter related Ileal sodium/bile acid cotransporter   348 aa 313 aa 22.4 %
Onchocerca volvulus Ileal sodium/bile acid cotransporter   348 aa 315 aa 27.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0027 0.0144
Schistosoma mansoni integrin alpha-ps 0.0035 0.0017 0.0039
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0027 0.0076
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0027 0.0072
Trichomonas vaginalis esterase, putative 0.0037 0.0026 0.0061
Leishmania major cathepsin L-like protease 0.0064 0.0138 0.0897
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0064 0.0202
Echinococcus multilocularis tumor protein p63 0.0341 0.1267 0.4357
Loa Loa (eye worm) hypothetical protein 0.1309 0.5212 0.5209
Brugia malayi Peptidase family M1 containing protein 0.0138 0.0439 0.0439
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0057 0.011 0.068
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0027 0.0053
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0357 0.1331 0.1326
Echinococcus multilocularis apoptotic protease activating factor 1 0.0152 0.0494 0.1687
Echinococcus granulosus tumor protein p63 0.0341 0.1267 0.4357
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 0.2901 1
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0138 0.0439 0.1497
Echinococcus granulosus aminopeptidase N 0.0138 0.0439 0.1498
Brugia malayi Phospholipase A2 family protein 0.2224 0.8943 0.8943
Echinococcus multilocularis caspase 2 0.0152 0.0494 0.1687
Loa Loa (eye worm) hypothetical protein 0.0152 0.0494 0.0489
Loa Loa (eye worm) inositol-1 0.0037 0.0027 0.0022
Loa Loa (eye worm) aminopeptidase N 0.0057 0.011 0.0104
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0136 0.0131
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0036 0.0021 0.0053
Brugia malayi hypothetical protein 0.0103 0.0294 0.0294
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Brugia malayi Sodium Bile acid symporter family protein 0.0742 0.2901 0.2901
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.005 0.0077 0.0248
Loa Loa (eye worm) hypothetical protein 0.0081 0.0205 0.02
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0138 0.0439 0.0434
Brugia malayi beta-lactamase family protein 0.0037 0.0026 0.0026
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Echinococcus multilocularis integrin alpha 3 0.0114 0.0339 0.1153
Schistosoma mansoni hypothetical protein 0.0174 0.0586 0.2006
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0026 0.0448
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 0.2901 1
Echinococcus multilocularis ephrin type A receptor 4 A 0.0064 0.0137 0.0454
Brugia malayi Cell death protein 3 precursor 0.0152 0.0494 0.0494
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.005 0.0077 0.059
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0068 0.0152 0.1007
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.0736 0.0731
Onchocerca volvulus 0.005 0.0079 0.0066
Trichomonas vaginalis set domain proteins, putative 0.024 0.0854 0.867
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Echinococcus granulosus sodium bile acid cotransporter 0.0742 0.2901 1
Plasmodium vivax plasmepsin IV, putative 0.005 0.0077 0.048
Leishmania major cathepsin L-like protease 0.0064 0.0138 0.0897
Plasmodium vivax aspartyl proteinase, putative 0.005 0.0077 0.048
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0026 0.0179
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0027 0.0076
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0015
Plasmodium falciparum plasmepsin I 0.005 0.0077 0.048
Trypanosoma cruzi phospholipase A1, putative 0.0357 0.1331 1
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0026 0.0061
Onchocerca volvulus 0.0138 0.0439 0.0469
Onchocerca volvulus 0.0357 0.1331 0.1468
Schistosoma mansoni hypothetical protein 0.0037 0.0026 0.0072
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0068 0.0152 0.1007
Brugia malayi Pre-SET motif family protein 0.0211 0.0736 0.0736
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Brugia malayi TATA binding protein associated factor 0.0036 0.0021 0.0021
Onchocerca volvulus Cell death protein 3 homolog 0.0152 0.0494 0.0531
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0026 0.0179
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Onchocerca volvulus 0.0063 0.0134 0.0127
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Trypanosoma cruzi phospholipase A1, putative 0.0357 0.1331 1
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0115 0.0343 1
Echinococcus granulosus sodium bile acid cotransporter 0.0742 0.2901 1
Onchocerca volvulus 0.0357 0.1331 0.1468
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0026 0.0179
Echinococcus granulosus neuropeptide s receptor 0.0467 0.178 0.6129
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0057 0.011 0.068
Chlamydia trachomatis cytosol aminopeptidase 0.0115 0.0343 0.5
Plasmodium falciparum plasmepsin IV 0.005 0.0077 0.048
Schistosoma mansoni sodium-bile acid cotransporter 0.0441 0.1674 0.5763
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0026 0.0021
Onchocerca volvulus 0.0057 0.011 0.01
Echinococcus granulosus tar DNA binding protein 0.0064 0.0136 0.0452
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Echinococcus multilocularis geminin 0.0174 0.0586 0.2006
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0068 0.0152 0.1007
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0136 0.0131
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0026 0.0061
Onchocerca volvulus Phospholipase A2 homolog 0.1309 0.5212 0.5818
Mycobacterium ulcerans lipase LipD 0.0037 0.0026 0.0181
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Loa Loa (eye worm) hypothetical protein 0.0742 0.2901 0.2897
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0026 0.0045
Echinococcus multilocularis aminopeptidase N 0.0138 0.0439 0.1498
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0136 0.0452
Loa Loa (eye worm) hypothetical protein 0.0152 0.0494 0.0489
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 0.2901 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0027 0.0053
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0057 0.011 0.0927
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0026 0.0072
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0026 0.0179
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0164 0.0543 0.3986
Trypanosoma cruzi Aminopeptidase M1, putative 0.0057 0.011 0.068
Plasmodium falciparum plasmepsin VI 0.005 0.0077 0.048
Onchocerca volvulus Glucosylceramidase homolog 0.0178 0.0602 0.0651
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0026 0.0045
Toxoplasma gondii aminopeptidase N protein 0.0325 0.1202 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0026 0.0072
Mycobacterium tuberculosis Conserved protein 0.0037 0.0026 0.0179
Onchocerca volvulus 0.0037 0.0026 0.0007
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.005 0.0077 0.0433
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Schistosoma mansoni integrin alpha 0.0148 0.048 0.164
Trypanosoma brucei phospholipase A1, putative 0.0357 0.1331 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0064 0.0058
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0138 0.0897
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0026 0.0073
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Schistosoma mansoni inositol monophosphatase 0.0037 0.0027 0.0076
Echinococcus granulosus neuropeptide receptor A26 0.0467 0.178 0.6129
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0064 0.0202
Echinococcus granulosus geminin 0.0174 0.0586 0.2006
Loa Loa (eye worm) hypothetical protein 0.0112 0.0333 0.0328
Echinococcus multilocularis neuropeptide s receptor 0.0467 0.178 0.6129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0064 0.0202
Loa Loa (eye worm) hypothetical protein 0.005 0.0077 0.0072
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0026 0.0181
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein 0.0357 0.1331 0.1331
Brugia malayi hypothetical protein 0.0152 0.0494 0.0494
Loa Loa (eye worm) hypothetical protein 0.0116 0.035 0.0345
Leishmania major phospholipase A1, putative 0.0357 0.1331 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0742 0.2901 1
Plasmodium falciparum M17 leucyl aminopeptidase 0.0068 0.0152 0.1117
Toxoplasma gondii aspartyl protease ASP1 0.005 0.0077 0.0433
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0064 0.0202
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Brugia malayi hypothetical protein 0.0057 0.011 0.011
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0015
Loa Loa (eye worm) RNA binding protein 0.0064 0.0136 0.0131
Loa Loa (eye worm) hypothetical protein 0.0103 0.0294 0.0289
Schistosoma mansoni integrin alpha-ps 0.0067 0.0146 0.0488
Schistosoma mansoni hypothetical protein 0.012 0.0364 0.124
Loa Loa (eye worm) hypothetical protein 0.0082 0.0209 0.0204
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0026 0.0179
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.035 0.0345
Trypanosoma brucei Aminopeptidase M1, putative 0.0057 0.011 0.068
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0064 0.0202
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0057 0.011 0.068
Toxoplasma gondii leucyl aminopeptidase LAP 0.0115 0.0343 0.2692
Schistosoma mansoni inositol monophosphatase 0.0037 0.0027 0.0076
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0026 0.0049
Toxoplasma gondii aminopeptidase N, putative 0.0325 0.1202 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0026 0.0073
Brugia malayi Peptidase family M1 containing protein 0.0036 0.0021 0.0021
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0057 0.011 0.036
Brugia malayi TAR-binding protein 0.0064 0.0136 0.0136
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0057 0.011 0.068
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0064 0.0202
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.005 0.0077 0.0248
Schistosoma mansoni caspase-7 (C14 family) 0.0152 0.0494 0.1687
Mycobacterium ulcerans hypothetical protein 0.0037 0.0026 0.0181
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0271 0.0982 0.0982
Schistosoma mansoni sodium-bile acid cotransporter related 0.0301 0.1102 0.3788
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0057 0.011 0.036
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0136 0.0136
Loa Loa (eye worm) aspartic protease BmAsp-2 0.005 0.0077 0.0072
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0136 0.0452
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0115 0.0343 0.2729
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0057 0.011 0.036
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0164 0.0543 0.3986
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Onchocerca volvulus 0.0037 0.0026 0.0007
Loa Loa (eye worm) hypothetical protein 0.2224 0.8943 0.8943
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0026 0.0073
Echinococcus granulosus integrin alpha 3 0.0114 0.0339 0.1153
Mycobacterium tuberculosis Conserved protein 0.0037 0.0026 0.0179
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0641 0.6449
Mycobacterium ulcerans aminopeptidase N PepN 0.0057 0.011 0.2765
Onchocerca volvulus Phospholipase A2 homolog 0.2224 0.8943 1
Echinococcus granulosus caspase 2 0.0152 0.0494 0.1687
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2483 1 1
Brugia malayi Integrin alpha pat-2 precursor 0.0148 0.048 0.048
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0027 0.0053
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0021 0.0053
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Toxoplasma gondii aminopeptidase n, putative 0.0325 0.1202 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0026 0.0026
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0064 0.0064
Onchocerca volvulus 0.024 0.0854 0.0935
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0026 0.0045
Echinococcus multilocularis leucine aminopeptidase protein 0.0115 0.0343 0.1166
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0136 0.0452
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0027 0.0072
Onchocerca volvulus 0.0152 0.0494 0.0531
Mycobacterium leprae Probable lipase LipE 0.0037 0.0026 0.0448
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Loa Loa (eye worm) TK/EPH protein kinase 0.0081 0.0208 0.0202
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0027 0.0053
Onchocerca volvulus 0.0742 0.2901 0.3228
Echinococcus multilocularis integrin alpha ps 0.0067 0.0146 0.0488
Loa Loa (eye worm) hypothetical protein 0.0063 0.0134 0.0129
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0136 0.0452
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Trypanosoma brucei Aminopeptidase M1, putative 0.0057 0.011 0.068
Mycobacterium ulcerans beta-lactamase 0.0037 0.0026 0.0181
Brugia malayi Inositol-1 0.0037 0.0027 0.0027
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0021 0.0053
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0026 0.0072
Trypanosoma cruzi major cysteine proteinase, putative 0.0051 0.0082 0.0468
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0026 0.0179
Brugia malayi hypothetical protein 0.0037 0.0026 0.0026
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Schistosoma mansoni hypothetical protein 0.0152 0.0494 0.1687
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0057 0.011 0.0927
Schistosoma mansoni ephrin receptor 0.0064 0.0137 0.0454
Leishmania major hypothetical protein, conserved 0.0037 0.0026 0.0045
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0026 0.0073
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Onchocerca volvulus 0.0037 0.0026 0.0007
Brugia malayi Peptidase family M1 containing protein 0.0057 0.011 0.011
Entamoeba histolytica aminopeptidase, putative 0.0057 0.011 1
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0115 0.0343 0.3998
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0068 0.0152 0.1007
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0026 0.0181
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Brugia malayi beta-lactamase family protein 0.0037 0.0026 0.0026
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0136 0.0452
Onchocerca volvulus 0.0357 0.1331 0.1468
Schistosoma mansoni aminopeptidase A (M01 family) 0.0036 0.0021 0.0053
Schistosoma mansoni hypothetical protein 0.0174 0.0586 0.2006
Echinococcus granulosus integrin alpha ps 0.0067 0.0146 0.0488
Echinococcus multilocularis neuropeptide receptor A26 0.0467 0.178 0.6129
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0138 0.0897
Loa Loa (eye worm) hypothetical protein 0.005 0.0079 0.0074
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0057 0.011 0.036
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.0115 0.0723
Trichomonas vaginalis glucosylceramidase, putative 0.0271 0.0982 1
Echinococcus granulosus ephrin type A receptor 4 A 0.0064 0.0137 0.0454
Brugia malayi RNA binding protein 0.0064 0.0136 0.0136
Loa Loa (eye worm) TATA binding protein associated factor 0.0036 0.0021 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0064 0.0202
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0026 0.0061
Loa Loa (eye worm) beta-lactamase 0.0037 0.0026 0.0021
Trypanosoma cruzi cruzipain precursor, putative 0.0064 0.0138 0.0897
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.084 1
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0641 0.6449
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0271 0.0982 0.0977
Echinococcus granulosus apoptotic protease activating factor 1 0.0152 0.0494 0.1687
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0026 0.0179
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0027 0.0215
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0325 0.1202 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0027 0.0009
Brugia malayi beta-lactamase 0.0037 0.0026 0.0026
Echinococcus granulosus sodium bile acid cotransporter 0.0742 0.2901 1
Schistosoma mansoni cathepsin D (A01 family) 0.0146 0.0471 0.1607
Loa Loa (eye worm) hypothetical protein 0.0032 0.0007 0.0002
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0079 0.0255
Trypanosoma cruzi aminopeptidase, putative 0.0057 0.011 0.068
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0138 0.0439 0.1497
Echinococcus granulosus leucine aminopeptidase protein 0.0115 0.0343 0.1166
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Echinococcus granulosus leukotriene A 4 hydrolase 0.0138 0.0439 0.1497
Mycobacterium ulcerans leucyl aminopeptidase 0.0115 0.0343 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0027 0.0072
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0026 0.0061
Leishmania major cathepsin L-like protease 0.0064 0.0138 0.0897
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0136 0.0452
Loa Loa (eye worm) hypothetical protein 0.0035 0.0017 0.0011
Loa Loa (eye worm) hypothetical protein 0.0037 0.0026 0.0021
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0026 0.0061
Loa Loa (eye worm) integrin alpha pat-2 0.0229 0.0808 0.0803
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.005 0.0077 0.0248
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0115 0.0343 1
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0138 0.0897
Plasmodium falciparum plasmepsin II 0.005 0.0077 0.048
Echinococcus multilocularis integrin alpha ps 0.0067 0.0146 0.0488
Schistosoma mansoni cathepsin D (A01 family) 0.0146 0.0471 0.1607
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0138 0.0897
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0325 0.1202 1
Brugia malayi hypothetical protein 0.0036 0.0021 0.0021
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.0602 0.6042
Mycobacterium tuberculosis Conserved protein 0.0037 0.0026 0.0179

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 94 % In vivo inhibition of ASBT in C57BL/6J mouse assessed as increase in fecal bile acid excretion measured for 24 hrs relative to 264W94 ChEMBL. 23678871
IC50 (binding) = 1.9 nM Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 2.1 nM Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 42 nM Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 43 nM BindingDB_Patents: Inhibition Assay. On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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