Detailed information for compound 20357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.422 | Formula: C22H24O7
  • H donors: 1 H acceptors: 1 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1[C@@H]2CO[C@@]1(c1cc(OC)c(c(c1)OC)OC)c1c(C2)cc2c(c1)OCO2
  • InChi: 1S/C22H24O7/c1-24-19-6-14(7-20(25-2)21(19)26-3)22-15-8-18-17(27-11-28-18)5-12(15)4-13(10-29-22)16(22)9-23/h5-8,13,16,23H,4,9-11H2,1-3H3/t13-,16-,22-/m0/s1
  • InChiKey: QJUAJRMLIMHQCQ-ODIUBACGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2875 0.6031
Mycobacterium ulcerans lipase LipD 0.0036 0.003 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.003 0.0062
Entamoeba histolytica cysteine proteinase, putative 0.0127 0.4768 1
Leishmania major cysteine peptidase A (CPA) 0.0127 0.4768 1
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.4768 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0127 0.4768 1
Leishmania major hypothetical protein, conserved 0.0036 0.003 0.0062
Loa Loa (eye worm) hypothetical protein 0.0085 0.259 0.5432
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0085 0.259 0.5403
Trypanosoma cruzi cruzipain precursor, putative 0.0042 0.0358 0.075
Schistosoma mansoni cathepsin F (C01 family) 0.0085 0.259 0.5432
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Plasmodium vivax unspecified product 0.0065 0.1573 0.33
Trypanosoma cruzi cysteine proteinase, putative 0.0065 0.1573 0.33
Trypanosoma cruzi cysteine proteinase, putative 0.0065 0.1573 0.33
Plasmodium vivax vivapain-2 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.1573 0.3258
Brugia malayi Cathepsin L-like cysteine proteinase 0.0085 0.259 0.5432
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0127 0.4768 1
Brugia malayi Papain family cysteine protease containing protein 0.0065 0.1573 0.33
Brugia malayi beta-lactamase family protein 0.0036 0.003 0.0062
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.003 0.5
Onchocerca volvulus 0.0127 0.4768 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0729 0.153
Entamoeba histolytica cysteine proteinase, putative 0.0085 0.259 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Onchocerca volvulus 0.0085 0.259 0.5432
Trypanosoma cruzi cysteine protease, putative 0.0065 0.1573 0.33
Plasmodium falciparum cysteine proteinase falcipain 1 0.0065 0.1573 0.33
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Onchocerca volvulus 0.0127 0.4768 1
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1
Plasmodium vivax vivapain-3 0.0065 0.1573 0.33
Brugia malayi cathepsin L-like precursor 0.0085 0.259 0.5432
Mycobacterium leprae Probable lipase LipE 0.0036 0.003 0.5
Brugia malayi Cathepsin L-like precursor 0.0085 0.259 0.5432
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1
Entamoeba histolytica cysteine protease, putative 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0127 0.4768 1
Echinococcus granulosus cathepsin l1 0.0127 0.4768 1
Toxoplasma gondii ABC1 family protein 0.0036 0.003 0.0062
Echinococcus granulosus cathepsin l cysteine peptidase 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0729 0.153
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Onchocerca volvulus 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0358 0.075
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2875 0.6031
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.259 0.5432
Echinococcus multilocularis cysteine protease 0.0127 0.4768 1
Onchocerca volvulus 0.0036 0.003 0.0062
Loa Loa (eye worm) hypothetical protein 0.0042 0.0358 0.075
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0127 0.4768 1
Plasmodium vivax vivapain-2 0.0127 0.4768 1
Onchocerca volvulus 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Onchocerca volvulus Cathepsin L homolog 0.0127 0.4768 1
Brugia malayi Papain family cysteine protease containing protein 0.0065 0.1573 0.33
Plasmodium vivax hypothetical protein, conserved 0.0036 0.003 0.0062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Echinococcus multilocularis cysteine protease 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.259 0.5432
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Echinococcus granulosus cysteine protease 0.0065 0.1573 0.33
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0065 0.1573 0.33
Schistosoma mansoni cathepsin s 0.0042 0.0358 0.075
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0065 0.1573 0.3258
Echinococcus granulosus cathepsin L 0.0065 0.1573 0.33
Onchocerca volvulus Cathepsin F homolog 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0127 0.4768 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.003 0.0062
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.003 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0127 0.4768 1
Brugia malayi beta-lactamase 0.0036 0.003 0.0062
Mycobacterium ulcerans beta-lactamase 0.0036 0.003 0.5
Onchocerca volvulus 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.003 0.0062
Mycobacterium ulcerans hypothetical protein 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.003 0.0062
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0065 0.1573 0.33
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2875 0.6031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0085 0.259 0.5403
Loa Loa (eye worm) cysteine protease 0.0127 0.4768 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2875 0.6031
Onchocerca volvulus 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2875 0.6031
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Brugia malayi Papain family cysteine protease containing protein 0.0127 0.4768 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Loa Loa (eye worm) ctsf protein 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.003 0.0062
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0065 0.1573 0.33
Brugia malayi Cathepsin L-like precursor 0.0042 0.0358 0.075
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0042 0.0358 0.075
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.003 0.0062
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.1573 0.33
Plasmodium vivax unspecified product 0.0042 0.0358 0.075
Trypanosoma cruzi cruzipain precursor, putative 0.0127 0.4768 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2875 0.6031
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.1573 0.3258
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Echinococcus granulosus cathepsin l1 0.0085 0.259 0.5432
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Brugia malayi Cathepsin L-like precursor 0.0085 0.259 0.5432
Mycobacterium leprae conserved hypothetical protein 0.0036 0.003 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2875 0.6031
Echinococcus multilocularis cathepsin L cysteine protease 0.0127 0.4768 1
Echinococcus granulosus cathepsin L cysteine protease 0.0065 0.1573 0.33
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0729 0.153
Onchocerca volvulus Cathepsin L homolog 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0127 0.4768 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.003 0.0062
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0042 0.0358 0.075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2875 0.6031
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Schistosoma mansoni cathepsin F (C01 family) 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0127 0.4768 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0042 0.0358 0.075
Onchocerca volvulus 0.0036 0.003 0.0062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2875 0.6031
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.003 0.0062
Plasmodium vivax vivapain-1 0.0065 0.1573 0.33
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0127 0.4768 1
Trypanosoma cruzi cysteine peptidase, putative 0.0042 0.0358 0.075
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0729 0.153
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Toxoplasma gondii cathepsin CPL 0.0127 0.4768 1
Brugia malayi beta-lactamase family protein 0.0036 0.003 0.0062
Echinococcus granulosus cathepsin L cysteine proteinase 0.0127 0.4768 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0127 0.4768 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.003 0.0062
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0065 0.1573 0.3258
Loa Loa (eye worm) fibroinase 0.0127 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0358 0.075
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0065 0.1573 0.33
Onchocerca volvulus 0.0036 0.003 0.0062
Schistosoma mansoni cathepsin F (C01 family) 0.0127 0.4768 1
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Echinococcus multilocularis cathepsin L 0.0065 0.1573 0.33
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0085 0.259 0.5432
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.0062
Leishmania major cathepsin L-like protease 0.0127 0.4768 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.4768 1
Onchocerca volvulus 0.0127 0.4768 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0127 0.4768 1
Brugia malayi Cathepsin L-like precursor 0.0127 0.4768 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = -6.53 Cytotoxicity against breast MDA-MB-435 cell line ChEMBL. 12646028
GI50 (functional) = -6.23 Cytotoxicity against leukemia SR cell line ChEMBL. 12646028
GI50 (functional) = -5.84 Cytotoxicity against ovarian OVCAR-3 cell line ChEMBL. 12646028
GI50 (functional) = -5.6 Cytotoxicity against CNS SF-539 cell line ChEMBL. 12646028
GI50 (functional) = -5.58 Cytotoxicity against prostate DU-145 cell line ChEMBL. 12646028
GI50 (functional) = -5.57 Cytotoxicity against prostate CNS SNB-75 cell line ChEMBL. 12646028
GI50 (functional) = -5.54 Cytotoxicity against colon HCT-116 cell line ChEMBL. 12646028
GI50 (functional) = -5.39 Mean graph midpoint for growth inhibition of all human cancer cell lines. ChEMBL. 12646028
GI50 (functional) = -5.37 Cytotoxicity against melanoma UACC-62 cell line ChEMBL. 12646028
GI50 (functional) = -5.36 Cytotoxicity against lung HOP-62 cell line ChEMBL. 12646028
GI50 (functional) = -5.21 Cytotoxicity against lung NCI-322M cell line ChEMBL. 12646028
GI50 (functional) = -4.63 Cytotoxicity against prostate ovarian OVCAR-4 cell line ChEMBL. 12646028
GI50 (functional) = -1.14 Delta is the logarithm difference between the mean graph midpoint and the most sensitive cell line ChEMBL. 12646028
GI50 (functional) = 2.53 Range is the logarithm difference between the log GI50 of the most resistant and the most sensitive cell lines ChEMBL. 12646028
GI50 (functional) = 58 Cytotoxicity against human cell lines were determined ChEMBL. 12646028
Log GI50 (functional) 0 Cytotoxicity against renal SN12C cell line; Not tested ChEMBL. 12646028
Log GI50 (functional) = -6.53 M Cytotoxicity against breast MDA-MB-435 cell line ChEMBL. 12646028
Log GI50 (functional) = -6.23 M Cytotoxicity against leukemia SR cell line ChEMBL. 12646028
Log GI50 (functional) = -5.84 M Cytotoxicity against ovarian OVCAR-3 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.6 M Cytotoxicity against CNS SF-539 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.58 M Cytotoxicity against prostate DU-145 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.57 M Cytotoxicity against prostate CNS SNB-75 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.54 M Cytotoxicity against colon HCT-116 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.39 M Mean graph midpoint for growth inhibition of all human cancer cell lines. ChEMBL. 12646028
Log GI50 (functional) = -5.37 M Cytotoxicity against melanoma UACC-62 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.36 M Cytotoxicity against lung HOP-62 cell line ChEMBL. 12646028
Log GI50 (functional) = -5.21 M Cytotoxicity against lung NCI-322M cell line ChEMBL. 12646028
Log GI50 (functional) = -4.63 M Cytotoxicity against prostate ovarian OVCAR-4 cell line ChEMBL. 12646028
Log GI50 (functional) = 1.14 M Delta is the logarithm difference between the mean graph midpoint and the most sensitive cell line ChEMBL. 12646028
Log GI50 (functional) = 2.53 M Range is the logarithm difference between the log GI50 of the most resistant and the most sensitive cell lines ChEMBL. 12646028
Log GI50 (functional) = 58 M Cytotoxicity against human cell lines were determined ChEMBL. 12646028

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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