Detailed information for compound 1727662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 788.848 | Formula: C42H44N8O8
  • H donors: 3 H acceptors: 5 LogP: 2.63 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OCCCC(=O)Nc1ccc(cc1)c1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)OC)N=C[C@H]1N(C2=O)CCC1
  • InChi: 1S/C42H44N8O8/c1-47-22-26(16-33(47)39(52)45-28-17-34(48(2)23-28)40(53)46-29-18-35(42(55)57-5)49(3)24-29)25-10-12-27(13-11-25)44-38(51)9-7-15-58-37-20-32-31(19-36(37)56-4)41(54)50-14-6-8-30(50)21-43-32/h10-13,16-24,30H,6-9,14-15H2,1-5H3,(H,44,51)(H,45,52)(H,46,53)/t30-/m0/s1
  • InChiKey: CWNHUZFYXNCMKX-PMERELPUSA-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
Echinococcus multilocularis roundabout 2 0.0011 0.0008 0.0013
Echinococcus granulosus carbonic anhydrase 0.1588 0.2645 0.4492
Echinococcus granulosus carbonic anhydrase 0.1588 0.2645 0.4492
Echinococcus granulosus muscleblind protein 0.0309 0.0507 0.0859
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0073 0.0122
Echinococcus multilocularis carbonic anhydrase 0.1588 0.2645 0.4492
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3527 0.5888 1
Echinococcus granulosus neuroglian 0.0011 0.0008 0.0013
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0098 0.0165
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) hypothetical protein 0.1588 0.2645 0.4492
Echinococcus multilocularis muscleblind protein 1 0.0309 0.0507 0.0859
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0073 0.0072
Echinococcus granulosus carbonic anhydrase 0.1588 0.2645 0.4492
Loa Loa (eye worm) hypothetical protein 0.0309 0.0507 0.0859
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0073 0.0122
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0098 0.0132
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0079 0.0222
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0073 0.0122
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0073 0.0122
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0004 0.0006
Echinococcus granulosus peroxidasin 0.0011 0.0008 0.0013
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3527 0.5888 1
Echinococcus multilocularis neuroglian 0.0011 0.0008 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Plasmodium falciparum carbonic anhydrase 0.1588 0.2645 1
Schistosoma mansoni tyrosine kinase 0.0013 0.0011 0.001
Echinococcus granulosus defective proboscis extension response 0.0019 0.0022 0.0036
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0011 0.0008 0.0013
Echinococcus granulosus roundabout 2 0.0011 0.0008 0.0013
Brugia malayi Peroxidasin 0.0011 0.0008 0.0013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0073 0.0122
Echinococcus granulosus cpg binding protein 0.003 0.0039 0.0065
Echinococcus granulosus roundabout 2 0.0031 0.0041 0.0068
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Loa Loa (eye worm) hypothetical protein 0.0309 0.0507 0.0859
Onchocerca volvulus 0.0028 0.0036 0.0594
Schistosoma mansoni cell adhesion molecule 0.0011 0.0008 0.0007
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.1588 0.2645 0.4492
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.002 0.0033
Brugia malayi Muscleblind-like protein 0.0309 0.0507 0.0859
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1588 0.2645 0.4492
Loa Loa (eye worm) hypothetical protein 0.1588 0.2645 0.4492
Schistosoma mansoni nephrin 0.0024 0.003 0.0029
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3527 0.5888 1
Schistosoma mansoni cell adhesion molecule 0.0026 0.0032 0.0031
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1588 0.2645 0.4492
Echinococcus granulosus tyrosine protein kinase otk 0.0011 0.0008 0.0013
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0098 0.0097
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0073 0.0122
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Loa Loa (eye worm) hypothetical protein 0.0026 0.0032 0.0054
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1588 0.2645 0.4492
Echinococcus multilocularis muscleblind protein 0.0309 0.0507 0.0859
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3527 0.5888 0.5887
Trichomonas vaginalis conserved hypothetical protein 0.2588 0.4318 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.0022 0.0036
Leishmania major carbonic anhydrase-like protein 0.3527 0.5888 0.5879
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.002 0.0047
Echinococcus multilocularis peroxidasin 0.0011 0.0008 0.0013
Schistosoma mansoni nephrin 0.0011 0.0008 0.0007
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.002 0.5
Echinococcus multilocularis carbonic anhydrase II 0.3527 0.5888 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0073 0.0072
Schistosoma mansoni titin 0.0011 0.0008 0.0007
Loa Loa (eye worm) carbonic anhydrase 3 0.3527 0.5888 1
Echinococcus granulosus carbonic anhydrase II 0.3527 0.5888 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0008 0.0013
Schistosoma mansoni ap endonuclease 0.0018 0.002 0.0019
Schistosoma mansoni cell adhesion molecule 0.0011 0.0008 0.0007
Echinococcus multilocularis Immunoglobulin 0.0019 0.0022 0.0036
Schistosoma mansoni hypothetical protein 0.1588 0.2645 0.2644
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0011 0.0008 0.0013
Echinococcus granulosus lachesin 0.0011 0.0008 0.0013
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0098 0.0132
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1588 0.2645 0.4492
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.3527 0.5888 1
Schistosoma mansoni carbonic anhydrase-related 0.1588 0.2645 0.2644
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0011 0.0008 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Schistosoma mansoni cpg binding protein 0.003 0.0039 0.0038
Onchocerca volvulus 0.0288 0.0472 0.9763
Toxoplasma gondii hypothetical protein 0.1588 0.2645 1
Echinococcus granulosus roundabout 2 0.0011 0.0008 0.0013
Echinococcus granulosus twitchin 0.0024 0.003 0.005
Schistosoma mansoni cpg binding protein 0.003 0.0039 0.0038
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0011 0.0008 0.0007
Schistosoma mansoni carbonic anhydrase-related 0.1588 0.2645 0.2644
Schistosoma mansoni septate junction protein 0.0011 0.0008 0.0007
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0026 0.0032 0.0054
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0098 0.0165
Brugia malayi Prion-like- 0.0011 0.0008 0.0013
Echinococcus multilocularis carbonic anhydrase 0.1588 0.2645 0.4492
Schistosoma mansoni ap endonuclease 0.0018 0.002 0.0019
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0011 0.0008 0.0013
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.002 0.0047
Schistosoma mansoni neuroglian 0.0011 0.0008 0.0007
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Trypanosoma brucei carbonic anhydrase-like protein 0.3527 0.5888 1
Echinococcus multilocularis hemicentin 1 0.0011 0.0008 0.0013
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0001 0.0001
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.002 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0316 0.0518 0.0878
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.0022 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0011 0.0008 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.3397 0.5671 1
Schistosoma mansoni cpg binding protein 0.0028 0.0036 0.0035
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.002 0.0033
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0089 0.0088
Echinococcus multilocularis Immunoglobulin 0.0019 0.0022 0.0036
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3527 0.5888 0.5887
Echinococcus multilocularis neuroglian 0.0024 0.003 0.005
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0036 0.0061
Schistosoma mansoni roundabout 0.0011 0.0008 0.0007
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Echinococcus multilocularis hemicentin 1 0.0011 0.0008 0.0013
Schistosoma mansoni carbonic anhydrase 0.1588 0.2645 0.2644
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.2588 0.4318 0.7606
Echinococcus multilocularis carbonic anhydrase 0.1588 0.2645 0.4492
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.002 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0098 0.0078
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0004 0.0005
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0031 0.0041 0.0068
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0004 0.0006
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.002 0.0033
Echinococcus multilocularis tyrosine protein kinase otk 0.0011 0.0008 0.0013
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0001 0.0001
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.0022 0.0021
Echinococcus multilocularis roundabout 2 0.0031 0.0041 0.0068
Echinococcus multilocularis roundabout 2 0.0011 0.0008 0.0013
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0011 0.0008 0.0013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0073 0.0072
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1588 0.2645 0.4492
Echinococcus granulosus hemicentin 1 0.0011 0.0008 0.0013
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Echinococcus granulosus neuroglian 0.0024 0.003 0.005
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0011 0.0008 0.0007
Schistosoma mansoni carbonic anhydrase-related 0.1588 0.2645 0.2644
Brugia malayi hypothetical protein 0.0019 0.0022 0.0036
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0011 0.0008 0.0013
Mycobacterium ulcerans carbonic anhydrase 0.2588 0.4318 0.4307
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0098 0.0078
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.002 0.0033
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0052 0.0087
Echinococcus granulosus contactin 0.0011 0.0008 0.0013
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0098 0.0165
Schistosoma mansoni cell adhesion molecule 0.0011 0.0008 0.0007
Onchocerca volvulus Tyrosine kinase homolog 0.0295 0.0483 1
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0052 0.0087
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0098 0.0165
Schistosoma mansoni vesicular amine transporter 0.0019 0.0022 0.0021
Echinococcus multilocularis lachesin 0.0011 0.0008 0.0013
Brugia malayi CXXC zinc finger family protein 0.0028 0.0036 0.0061
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1588 0.2645 0.4492
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0008 0.0013
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0004 0.0006
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0098 0.0132
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3527 0.5888 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0036
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.0022 0.0021
Trichomonas vaginalis conserved hypothetical protein 0.2588 0.4318 1
Schistosoma mansoni septate junction protein 0.0011 0.0008 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0013
Echinococcus granulosus Immunoglobulin 0.0019 0.0022 0.0036
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0022 0.0036
Echinococcus multilocularis cpg binding protein 0.003 0.0039 0.0065
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0008 0.0013
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0316 0.0518 0.0878
Loa Loa (eye worm) hypothetical protein 0.0031 0.0041 0.0068

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 41.3 nM Cytotoxicity against human WI38 cells after 96 hrs by MTT assay ChEMBL. 23514599

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23514599

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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