Detailed information for compound 83385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.638 | Formula: C29H41NO7
  • H donors: 4 H acceptors: 5 LogP: 3.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)C(OC(=O)C(Nc1ccccc1)C)C(C1C2(C)[C@@H](O)CCC1(C)C)O)O
  • InChi: 1S/C29H41NO7/c1-8-26(5)16-20(32)29(35)27(6)19(31)14-15-25(3,4)22(27)21(33)23(28(29,7)37-26)36-24(34)17(2)30-18-12-10-9-11-13-18/h8-13,17,19,21-23,30-31,33,35H,1,14-16H2,2-7H3/t17?,19-,21?,22?,23?,26-,27?,28+,29-/m0/s1
  • InChiKey: CRDIOWYTFFLNMV-JUQPVSOLSA-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 granulosus intermediate filament protein 0.0028 0.0275 0.0173
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0731 0.0631
Toxoplasma gondii ABC1 family protein 0.0037 0.0474 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0472 0.9835 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0474 0.0378
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0877 0.0791
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0731 0.0642
Schistosoma mansoni hypothetical protein 0.0297 0.606 0.6017
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0731 0.0631
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0107 0.0109
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0658
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.1134 0.1056
Onchocerca volvulus 0.0049 0.0731 0.0988
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0474 0.0371
Brugia malayi beta-lactamase 0.0037 0.0474 0.0482
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.1134 0.1039
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0315 0.0214
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0474 0.0793
Brugia malayi mbt repeat family protein 0.0049 0.0731 0.0744
Loa Loa (eye worm) glutaminase 0.028 0.5695 0.579
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0339 0.0235
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0474 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0275 0.028
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0474 0.0378
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.1134 0.1153
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0107 0.0109
Echinococcus granulosus lamin 0.0028 0.0275 0.0173
Mycobacterium ulcerans glutaminase 0.028 0.5695 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.1134 0.1056
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0192 0.3817 0.3813
Mycobacterium tuberculosis Conserved protein 0.0037 0.0474 0.0793
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0731 0.0631
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0658
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0877 0.0791
Loa Loa (eye worm) MBCTL1 0.0056 0.0877 0.0891
Loa Loa (eye worm) hypothetical protein 0.0472 0.9835 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1134 1
Brugia malayi beta-lactamase family protein 0.0037 0.0474 0.0482
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0474 0.0793
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0523 0.0428
Loa Loa (eye worm) glutaminase 2 0.028 0.5695 0.579
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1134 1
Echinococcus multilocularis geminin 0.0173 0.3409 0.3395
Loa Loa (eye worm) hypothetical protein 0.0472 0.9835 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0474 0.3576
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0474 0.0793
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0474 0.0793
Loa Loa (eye worm) hypothetical protein 0.002 0.0107 0.0109
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0474 0.0658
Loa Loa (eye worm) hypothetical protein 0.0056 0.0877 0.0891
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0731 0.0642
Onchocerca volvulus 0.0031 0.0339 0.0137
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0474 0.0658
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0474 0.0658
Leishmania major hypothetical protein, conserved 0.0037 0.0474 0.3576
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0339 0.0235
Brugia malayi intermediate filament protein 0.0028 0.0275 0.028
Onchocerca volvulus 0.0242 0.4892 1
Onchocerca volvulus 0.0037 0.0474 0.0431
Trichomonas vaginalis glutaminase, putative 0.028 0.5695 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0472 0.9835 1
Brugia malayi Protein kinase domain containing protein 0.0472 0.9835 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0731 0.0988
Brugia malayi Pre-SET motif family protein 0.0031 0.0339 0.0344
Echinococcus granulosus lamin dm0 0.0028 0.0275 0.0173
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0192 0.3817 0.3813
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0731 0.0642
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0107 0.0109
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0731 0.0744
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0474 0.0793
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0877 0.0791
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.4742 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.1134 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0474 0.0658
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0339 0.0239
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0474 0.5
Brugia malayi Pre-SET motif family protein 0.0213 0.426 0.4331
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0474 0.0658
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.1134 1
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0474 0.3576
Echinococcus multilocularis lamin dm0 0.0028 0.0275 0.0173
Schistosoma mansoni hypothetical protein 0.0173 0.3409 0.3338
Brugia malayi beta-lactamase family protein 0.0037 0.0474 0.0482
Mycobacterium tuberculosis Conserved protein 0.0037 0.0474 0.0793
Onchocerca volvulus 0.0037 0.0474 0.0431
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0474 0.0371
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0339 0.0235
Brugia malayi glutaminase DH11.1 0.028 0.5695 0.579
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0339 0.0235
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0339 0.0239
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0474 0.0793
Echinococcus multilocularis musashi 0.0028 0.0275 0.0173
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0474 0.0658
Brugia malayi mbt repeat family protein 0.0049 0.0731 0.0744
Schistosoma mansoni lamin 0.0028 0.0275 0.017
Loa Loa (eye worm) hypothetical protein 0.0031 0.0339 0.0344
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.1134 0.1153
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0474 0.0482
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0474 0.0793
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0275 0.028
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0877 0.0791
Echinococcus granulosus geminin 0.0173 0.3409 0.3395
Loa Loa (eye worm) beta-lactamase 0.0037 0.0474 0.0482
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0877 0.0778
Mycobacterium ulcerans lipase LipD 0.0037 0.0474 0.0658
Schistosoma mansoni intermediate filament proteins 0.0028 0.0275 0.017
Schistosoma mansoni lamin 0.0028 0.0275 0.017
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0472 0.9835 1
Giardia lamblia DINP protein human, muc B family 0.002 0.0107 0.5
Trichomonas vaginalis set domain proteins, putative 0.0242 0.4892 0.8564
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0731 0.0642
Schistosoma mansoni glutaminase 0.028 0.5695 0.5648
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0474 0.0482
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0474 0.3576
Trichomonas vaginalis esterase, putative 0.0037 0.0474 0.0658
Mycobacterium ulcerans beta-lactamase 0.0037 0.0474 0.0658
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0339 0.0239
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0523 0.0428
Loa Loa (eye worm) hypothetical protein 0.0037 0.0474 0.0482
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1134 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0474 0.0793
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0877 0.0891
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.426 0.4331
Echinococcus multilocularis lamin 0.0028 0.0275 0.0173
Onchocerca volvulus 0.0037 0.0474 0.0431
Loa Loa (eye worm) hypothetical protein 0.0028 0.0275 0.028
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0275 0.028
Loa Loa (eye worm) hypothetical protein 0.0049 0.0731 0.0744
Loa Loa (eye worm) hypothetical protein 0.0027 0.0265 0.0269
Schistosoma mansoni hypothetical protein 0.0173 0.3409 0.3338
Mycobacterium leprae Probable lipase LipE 0.0037 0.0474 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 ug ml-1 Positive inotropic activity was assessed in spontaneously beating guinea pig atria; NA=Not active ChEMBL. 3172122
ED20 (functional) = 3 mg kg-1 Effective dose for lowering blood pressure in anesthetized cat when administered intravenously ChEMBL. 3172122

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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