Detailed information for compound 174054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.707 | Formula: C37H40O10
  • H donors: 3 H acceptors: 7 LogP: 3.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)Cc3ccccc3)C(=O)[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)(C)C
  • InChi: 1S/C37H40O10/c1-20-13-28-35(43,32(20)41)18-24(19-46-29(39)17-23-11-12-26(38)27(15-23)45-5)14-25-31-34(3,4)37(31,33(42)21(2)36(25,28)44)47-30(40)16-22-9-7-6-8-10-22/h6-15,21,25,28,31,38,43-44H,16-19H2,1-5H3/t21-,25+,28-,31-,35-,36-,37-/m1/s1
  • InChiKey: JCWZKGJSBHIYTA-DNBROBMWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.0415 0.0415
Trypanosoma cruzi cruzipain precursor, putative 0.0315 0.2074 0.1731
Loa Loa (eye worm) ctsf protein 0.0957 1 1
Echinococcus multilocularis cysteine protease 0.0957 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.0415 0.0415
Loa Loa (eye worm) carboxylesterase 0.0182 0.0437 0.0437
Entamoeba histolytica cysteine proteinase, putative 0.0495 0.4301 0.4054
Leishmania major cathepsin L-like protease 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0495 0.4301 0.4054
Loa Loa (eye worm) hypothetical protein 0.0642 0.6114 0.6114
Brugia malayi Carboxylesterase family protein 0.0182 0.0437 0.0437
Echinococcus multilocularis cathepsin L cysteine protease 0.0957 1 1
Schistosoma mansoni cathepsin B (C01 family) 0.0181 0.0415 0.0415
Onchocerca volvulus 0.0957 1 1
Toxoplasma gondii cathepsin CPL 0.0957 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0181 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0315 0.2074 0.2074
Loa Loa (eye worm) hypothetical protein 0.0332 0.2285 0.2285
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Onchocerca volvulus Cathepsin F homolog 0.0957 1 1
Schistosoma mansoni cathepsin S (C01 family) 0.0181 0.0415 0.0415
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Brugia malayi Cathepsin L-like precursor 0.0957 1 1
Brugia malayi cathepsin Z-like cysteine proteinase 0.0181 0.0415 0.0415
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Onchocerca volvulus 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Echinococcus granulosus carboxylesterase 5A 0.0182 0.0437 0.0437
Onchocerca volvulus 0.0642 0.6114 0.5946
Onchocerca volvulus 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0957 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.2285 0.2285
Plasmodium vivax vivapain-3 0.0495 0.4301 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.0415 0.0415
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0957 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.2285 0.2285
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.0181 0.0415 0.0415
Entamoeba histolytica cysteine proteinase, putative 0.0495 0.4301 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0957 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0181 0.0415 0.0415
Brugia malayi Cathepsin L-like precursor 0.0315 0.2074 0.2074
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Echinococcus granulosus acetylcholinesterase 0.0182 0.0437 0.0437
Echinococcus multilocularis carboxylesterase 5A 0.0182 0.0437 0.0437
Echinococcus granulosus cathepsin L 0.0495 0.4301 0.4301
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Echinococcus multilocularis cathepsin b 0.0332 0.2285 0.2285
Echinococcus granulosus cathepsin b 0.0332 0.2285 0.2285
Brugia malayi Papain family cysteine protease containing protein 0.0495 0.4301 0.4301
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0642 0.6114 0.5946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Schistosoma mansoni cathepsin C 0.0181 0.0415 0.0415
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Brugia malayi Cathepsin L-like precursor 0.0957 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0957 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0642 0.6114 0.6114
Leishmania major cysteine peptidase A (CPA) 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Brugia malayi cathepsin L-like precursor 0.0642 0.6114 0.6114
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0642 0.6114 0.5946
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0332 0.2285 0.2285
Giardia lamblia Cathepsin B precursor 0.0227 0.0993 1
Onchocerca volvulus Cathepsin L homolog 0.0957 1 1
Onchocerca volvulus 0.0957 1 1
Brugia malayi cathepsin L-like cysteine proteinase 0.0181 0.0415 0.0415
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0957 1 1
Entamoeba histolytica cysteine proteinase 2 0.0495 0.4301 0.4054
Echinococcus granulosus cysteine protease 0.0495 0.4301 0.4301
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0181 0.0415 0.0415
Entamoeba histolytica cysteine proteinase, putative 0.0957 1 1
Echinococcus granulosus cathepsin l1 0.0642 0.6114 0.6114
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0315 0.2074 0.2074
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0495 0.4301 0.3672
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0227 0.0993 0.0604
Trypanosoma cruzi cysteine peptidase, putative 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0642 0.6114 0.6114
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Toxoplasma gondii cathepsin B 0.0227 0.0993 0.0604
Entamoeba histolytica cysteine proteinase 1, putative 0.0495 0.4301 0.4054
Brugia malayi cathepsin L precursor 0.0181 0.0415 0.0415
Brugia malayi Cathepsin L-like precursor 0.0642 0.6114 0.6114
Echinococcus multilocularis cathepsin L cysteine protease 0.0957 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0495 0.4301 0.4054
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Echinococcus multilocularis acetylcholinesterase 0.0182 0.0437 0.0437
Brugia malayi Papain family cysteine protease containing protein 0.0181 0.0415 0.0415
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0315 0.2074 0.2074
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.2285 0.2285
Echinococcus granulosus cathepsin l cysteine peptidase 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Onchocerca volvulus 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0642 0.6114 0.6114
Schistosoma mansoni cathepsin s 0.0315 0.2074 0.2074
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0182 0.0437 0.0437
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0957 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0332 0.2285 0.2285
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0181 0.0415 0.0415
Onchocerca volvulus 0.0957 1 1
Brugia malayi cathepsin Z-like cysteine proteinase 0.0181 0.0415 0.0415
Onchocerca volvulus Cathepsin L homolog 0.0957 1 1
Brugia malayi fibroinase precursor 0.0181 0.0415 0.0415
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Plasmodium falciparum cysteine proteinase falcipain 3 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Echinococcus granulosus cathepsin L 0.0181 0.0415 0.0415
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0181 0.0415 0.0415
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Loa Loa (eye worm) cysteine protease 0.0957 1 1
Echinococcus multilocularis cathepsin b 0.0332 0.2285 0.2285
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Brugia malayi Cathepsin L-like precursor 0.0957 1 1
Echinococcus multilocularis cathepsin L 0.0181 0.0415 0.0415
Brugia malayi Cathepsin L-like precursor 0.0642 0.6114 0.6114
Brugia malayi cathepsin F-like cysteine proteinase 0.0315 0.2074 0.2074
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0642 0.6114 0.5946
Entamoeba histolytica cysteine proteinase, putative 0.0642 0.6114 0.5946
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0495 0.4301 0.4054
Loa Loa (eye worm) cathepsin B 0.0227 0.0993 0.0993
Plasmodium vivax vivapain-2 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0315 0.2074 0.1731
Leishmania major cathepsin L-like protease 0.0957 1 1
Giardia lamblia Cathepsin B precursor 0.0227 0.0993 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0332 0.2285 0.1951
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0957 1 1
Echinococcus granulosus acetylcholinesterase 0.0182 0.0437 0.0437
Plasmodium vivax unspecified product 0.0315 0.2074 0.1731
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0227 0.0993 0.0604
Brugia malayi Cathepsin L-like precursor 0.0957 1 1
Echinococcus multilocularis acetylcholinesterase 0.0182 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0315 0.2074 0.2074
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Plasmodium vivax unspecified product 0.0495 0.4301 0.4054
Plasmodium vivax vivapain-1 0.0495 0.4301 0.4054
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Echinococcus multilocularis cathepsin L 0.0495 0.4301 0.4301
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0495 0.4301 0.4301
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Entamoeba histolytica cysteine proteinase, putative 0.0495 0.4301 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0181 0.0415 0.0415
Trypanosoma cruzi cysteine proteinase, putative 0.0495 0.4301 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0957 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0315 0.2074 0.2074
Brugia malayi Cathepsin L-like precursor 0.0957 1 1
Plasmodium vivax vivapain-2 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Loa Loa (eye worm) fibroinase 0.0957 1 1
Schistosoma mansoni subfamily C1A non-peptidase homologue (C01 family) 0.0181 0.0415 0.0415
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0957 1 1
Echinococcus granulosus cathepsin L cysteine protease 0.0495 0.4301 0.4301
Trypanosoma cruzi cysteine protease, putative 0.0495 0.4301 0.4054
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0495 0.4301 0.4301
Trypanosoma cruzi cysteine peptidase, putative 0.0957 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0957 1 1
Leishmania major cathepsin L-like protease 0.0957 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0181 0.0415 0.0415
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0495 0.4301 0.4301
Giardia lamblia Cathepsin B precursor 0.0227 0.0993 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0495 0.4301 0.4054
Brugia malayi cahepsin L-like non-peptiedase homolog 0.0181 0.0415 0.0415
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0495 0.4301 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0227 0.0993 0.0993
Echinococcus granulosus cathepsin L cysteine proteinase 0.0957 1 1
Onchocerca volvulus 0.0957 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Loa Loa (eye worm) acetylcholinesterase 1 0.0182 0.0437 0.0437
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Brugia malayi Carboxylesterase family protein 0.0182 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0642 0.6114 0.6114
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0495 0.4301 0.3672
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.0181 0.0415 0.0415
Echinococcus multilocularis cysteine protease 0.0957 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0495 0.4301 0.4054
Loa Loa (eye worm) hypothetical protein 0.0182 0.0437 0.0437
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Entamoeba histolytica cysteine protease, putative 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0495 0.4301 0.4054
Loa Loa (eye worm) hypothetical protein 0.0181 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0182 0.0437 0.0437
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0957 1 1
Echinococcus granulosus cathepsin b 0.0332 0.2285 0.2285
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0495 0.4301 0.4301
Echinococcus granulosus cathepsin l1 0.0957 1 1
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Entamoeba histolytica cysteine protease, putative 0.0495 0.4301 0.4054
Brugia malayi cathepsin F-like cysteine proteinase 0.0181 0.0415 0.0415
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0957 1 1

Activities

Activity type Activity value Assay description Source Reference
Hill coefficient (functional) = 0.9 Effect on cooperativity of Resiniferatoxin (RTX) binding (Hill coefficient) ChEMBL. 8759633
Hill coefficient (functional) = 0.9 Effect on cooperativity of Resiniferatoxin (RTX) binding (Hill coefficient) ChEMBL. 8759633
Ki (binding) = 1.3 uM Displacement of [3H]-RTX from Vanilloid receptor in Rat spinal cord membranes ChEMBL. 8759633
Ki (binding) = 1.3 uM Displacement of [3H]-RTX from Vanilloid receptor in Rat spinal cord membranes ChEMBL. 8759633

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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