Detailed information for compound 211845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 867.848 | Formula: C42H49N3O17
  • H donors: 8 H acceptors: 10 LogP: 1.72 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCCOCCOCCOC(=O)Nc1ccc(cc1)COC(=O)NCC(=O)[C@@]1(O)C[C@H](OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
  • InChi: 1S/C42H49N3O17/c1-21-35(48)26(43)16-30(61-21)62-28-18-42(55,17-25-32(28)39(52)34-33(37(25)50)36(49)24-4-3-5-27(56-2)31(24)38(34)51)29(47)19-44-40(53)60-20-22-6-8-23(9-7-22)45-41(54)59-15-14-58-13-12-57-11-10-46/h3-9,21,26,28,30,35,46,48,50,52,55H,10-20,43H2,1-2H3,(H,44,53)(H,45,54)/t21?,26?,28-,30?,35?,42-/m0/s1
  • InChiKey: GQIKSIKETITQIS-LATHHYCOSA-N  


Substructure search Similarity search

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
Brugia malayi TAR-binding protein 0.0062 0.0287 0.0583
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0197 0.163 0.1605
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.003 0.006
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0303 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.003 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0303 1
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0234 0.0205
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.003 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0154 0.0314
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0287 0.0258
Mycobacterium ulcerans beta-lactamase 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0154 0.0314
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0303 0.0617
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0035 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0287 0.0583
Echinococcus multilocularis tumor protein p63 0.0358 0.3244 0.3223
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0035 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0154 0.0314
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0303 0.0274
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0197 0.163 0.1605
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0303 0.0274
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0287 0.0583
Mycobacterium ulcerans hypothetical protein 0.0036 0.003 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.1988 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0828 0.7934 0.7928
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0525 0.4912 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.003 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.003 0.006
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.003 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0287 0.0583
Brugia malayi Subtilase family protein 0.0525 0.4912 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0287 0.0258
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0234 0.0205
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.019 0.0387
Mycobacterium leprae Probable lipase LipE 0.0036 0.003 0.5
Onchocerca volvulus 0.0052 0.019 1
Loa Loa (eye worm) subtilase 0.0525 0.4912 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0234 0.0476
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.003 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0234 0.0476
Toxoplasma gondii ABC1 family protein 0.0036 0.003 0.5
Brugia malayi jmjC domain containing protein 0.0057 0.0234 0.0476
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.003 0.006
Trichomonas vaginalis esterase, putative 0.0036 0.003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0287 0.0583
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.003 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0303 0.0617
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0234 0.0205
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.003 0.006
Loa Loa (eye worm) beta-lactamase 0.0036 0.003 0.006
Loa Loa (eye worm) RNA binding protein 0.0062 0.0287 0.0583
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0303 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0287 0.0583
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0303 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Brugia malayi beta-lactamase family protein 0.0036 0.003 0.006
Mycobacterium leprae conserved hypothetical protein 0.0036 0.003 0.5
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0234 0.0476
Echinococcus granulosus tumor protein p63 0.0358 0.3244 0.3223
Brugia malayi beta-lactamase family protein 0.0036 0.003 0.006
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0234 0.0205
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1035 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0234 0.0476
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Mycobacterium ulcerans lipase LipD 0.0036 0.003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0287 0.0583
Brugia malayi jmjC domain containing protein 0.0057 0.0234 0.0476
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0287 0.0583
Loa Loa (eye worm) hypothetical protein 0.0036 0.003 0.006
Brugia malayi RNA binding protein 0.0062 0.0287 0.0583
Brugia malayi beta-lactamase 0.0036 0.003 0.006
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0154 0.0314
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0303 0.0617
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0287 0.0583
Loa Loa (eye worm) hypothetical protein 0.0052 0.019 0.0387
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0303 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 415 nM Compound was evaluated for cytotoxicity against P388 leukemia cell line. ChEMBL. 10479297
IC50 (functional) = 415 nM Compound was evaluated for cytotoxicity against P388 leukemia cell line. ChEMBL. 10479297
Mean tumor volume (functional) = 272 Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as Mean tumor volume by day 30 ChEMBL. 10479297
T/C (functional) = 21 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as treated/ control mean tumor volume on day 30 ChEMBL. 10479297
T/C (functional) = 21 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as treated/ control mean tumor volume on day 30 ChEMBL. 10479297
T/C (functional) = 41 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as treated/ control ( 1000 mm**3) median tumor volume on day 30 ChEMBL. 10479297
T/C (functional) = 41 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as treated/ control ( 1000 mm**3) median tumor volume on day 30 ChEMBL. 10479297
T/C (functional) = 75.3 % T/C of median tumor volumes when 3 mg/kg/dose of compound was given to balb/c mice bearing sc M109 on days 1 and 4 (ip) after inoculation (control ~2000 mm**3) ChEMBL. 10479297
T/C (functional) = 75.3 % T/C of median tumor volumes when 3 mg/kg/dose of compound was given to balb/c mice bearing sc M109 on days 1 and 4 (ip) after inoculation (control ~2000 mm**3) ChEMBL. 10479297
T/C (functional) = 129 % T/C of median tumor volumes when 3 mg/kg/dose of compound was given to balb/c mice bearing sc M109 on days 3 and 6 (iv) after inoculation (control ~2000 mm**3) ChEMBL. 10479297
T/C (functional) = 129 % T/C of median tumor volumes when 3 mg/kg/dose of compound was given to balb/c mice bearing sc M109 on days 3 and 6 (iv) after inoculation (control ~2000 mm**3) ChEMBL. 10479297
T1/2 (ADMET) > 24 hr Half-life of the compound in rat plasma ChEMBL. 10479297
T1/2 (ADMET) > 48 hr Half-life of the compound in buffer at pH 7.4 ChEMBL. 10479297
Tumor growth (functional) = 400 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as % tumor volume change from initial by day 30 ChEMBL. 10479297
Tumor growth (functional) = 400 % Effect of 3 mg/kg/dose of compound given iv q4d x 3 against sc human ovarian tumor (SK-OV3) in mice expressed as % tumor volume change from initial by day 30 ChEMBL. 10479297

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10479297

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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