Detailed information for compound 1766567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 703.738 | Formula: C36H41N5O10
  • H donors: 2 H acceptors: 5 LogP: 2.22 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1=C2Nc3c([C@@]42C2[C@@]([C@H]1Nc1ccn(c(=O)n1)C1OC(C(C1OC(=O)C)OC(=O)C)COC(=O)C)(CC)C=CCN2CC4)cccc3
  • InChi: 1S/C36H41N5O10/c1-6-35-13-9-15-40-17-14-36(33(35)40)22-10-7-8-11-23(22)37-30(36)26(32(45)47-5)29(35)38-25-12-16-41(34(46)39-25)31-28(50-21(4)44)27(49-20(3)43)24(51-31)18-48-19(2)42/h7-13,16,24,27-29,31,33,37H,6,14-15,17-18H2,1-5H3,(H,38,39,46)/t24?,27?,28?,29-,31?,33?,35-,36-/m0/s1
  • InChiKey: SHIHTQHXHZXWJD-BLWKMRSHSA-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
Loa Loa (eye worm) carboxylesterase 0.0265 0.1596 0.1596
Loa Loa (eye worm) acetylcholinesterase 1 0.157 1 1
Brugia malayi Carboxylesterase family protein 0.0265 0.1596 0.1596
Toxoplasma gondii exonuclease III APE 0.0022 0.0028 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.1596 0.1596
Echinococcus multilocularis carboxylesterase 5A 0.157 1 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0005 0.0005
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0028 0.0028
Echinococcus multilocularis GPCR, family 2 0.0018 0.0005 0.0005
Echinococcus granulosus para nitrobenzyl esterase 0.0265 0.1596 0.1596
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.157 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0265 0.1596 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Brugia malayi Carboxylesterase family protein 0.0265 0.1596 0.1596
Brugia malayi Carboxylesterase family protein 0.157 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0005
Echinococcus granulosus BC026374 protein S09 family 0.0265 0.1596 0.1596
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0028 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0018 0.000000036898 0.000000036898
Schistosoma mansoni hypothetical protein 0.004 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Schistosoma mansoni neuroligin 3 (S09 family) 0.0265 0.1596 0.1596
Echinococcus granulosus transient receptor potential cation channel 0.0563 0.3513 0.3513
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0028 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0005 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0261 0.0261
Schistosoma mansoni gliotactin 0.0265 0.1596 0.1596
Trichomonas vaginalis spcc417.12 protein, putative 0.0265 0.1596 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0028 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0005 0.0005
Echinococcus multilocularis BC026374 protein (S09 family) 0.0265 0.1596 0.1596
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0028 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0265 0.1596 0.1596
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0261 0.0261
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.1596 0.1596
Loa Loa (eye worm) hypothetical protein 0.004 0.0143 0.0143
Schistosoma mansoni ap endonuclease 0.0022 0.0028 0.0028
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0028 0.5
Echinococcus granulosus ankyrin repeat protein 0.0546 0.3405 0.3405
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0265 0.1596 0.1596
Schistosoma mansoni ap endonuclease 0.0022 0.0028 0.0028
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0265 0.1596 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0028 0.0028
Echinococcus multilocularis acetylcholinesterase 0.157 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0028 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0546 0.3405 0.3405
Onchocerca volvulus 0.0265 0.1596 0.5
Onchocerca volvulus 0.0265 0.1596 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0265 0.1596 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Schistosoma mansoni BC026374 protein (S09 family) 0.0265 0.1596 0.1596
Schistosoma mansoni hypothetical protein 0.0018 0.0005 0.0005
Brugia malayi Carboxylesterase family protein 0.0265 0.1596 0.1596
Schistosoma mansoni hypothetical protein 0.0018 0.0005 0.0005
Onchocerca volvulus 0.0265 0.1596 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0564 0.3518 0.3518
Mycobacterium ulcerans carboxylesterase, LipT 0.0265 0.1596 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0005 0.0005
Onchocerca volvulus 0.0265 0.1596 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0005 0.0005
Echinococcus granulosus carboxylesterase 5A 0.157 1 1
Loa Loa (eye worm) carboxylesterase 0.0265 0.1596 0.1596
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0261 0.0261
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0028 0.5
Schistosoma mansoni acetylcholinesterase 0.0265 0.1596 0.1596
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Echinococcus multilocularis neuroligin 0.0265 0.1596 0.1596
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Echinococcus granulosus acetylcholinesterase 0.157 1 1
Loa Loa (eye worm) carboxylesterase 0.157 1 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Echinococcus granulosus transient receptor potential cation channel 0.0018 0.000000036898 0.000000036898
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0143 0.0143
Brugia malayi hypothetical protein 0.0265 0.1596 0.1596
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0028 0.0028
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0028 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0028 0.0028
Echinococcus granulosus GPCR family 2 0.0018 0.0005 0.0005
Mycobacterium tuberculosis Carboxylesterase LipT 0.0265 0.1596 1
Echinococcus granulosus neuroligin 0.0265 0.1596 0.1596
Loa Loa (eye worm) hypothetical protein 0.0058 0.0261 0.0261
Onchocerca volvulus 0.0265 0.1596 0.5
Echinococcus multilocularis ankyrin repeat protein 0.0546 0.3405 0.3405
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0265 0.1596 0.1596
Brugia malayi Carboxylesterase family protein 0.0265 0.1596 0.1596
Schistosoma mansoni hypothetical protein 0.0018 0.0005 0.0005
Echinococcus granulosus acetylcholinesterase 0.157 1 1
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0265 0.1596 0.1596
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.1596 0.1596
Schistosoma mansoni hypothetical protein 0.0018 0.0005 0.0005
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0028 0.5
Echinococcus multilocularis acetylcholinesterase 0.157 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.79 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.374 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.366 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.358 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.354 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.347 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.346 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.321 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.301 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.294 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) 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

No literature references available for this target.

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