Detailed information for compound 1033464

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.276 | Formula: C38H51ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 9.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CNC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)Cc2c(C1(C)C)[nH]c1c2cc(Cl)cc1)(C)C
  • InChi: 1S/C38H51ClN2O3/c1-33(2)14-16-38(32(44)40-21-30(42)43)17-15-36(6)25(26(38)20-33)9-11-29-35(5)19-24-23-18-22(39)8-10-27(23)41-31(24)34(3,4)28(35)12-13-37(29,36)7/h8-10,18,26,28-29,41H,11-17,19-21H2,1-7H3,(H,40,44)(H,42,43)/t26-,28-,29+,35-,36+,37+,38-/m0/s1
  • InChiKey: RKZSBCLDMUJPAG-PRFWLZAHSA-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 beta-lactamase family protein 0.0038 0.089 0.1174
Loa Loa (eye worm) intermediate filament protein 0.0055 0.1661 0.3456
Echinococcus multilocularis lamin 0.0055 0.1661 0.1843
Onchocerca volvulus 0.0055 0.1661 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2002 0.2222
Brugia malayi intermediate filament protein 0.0055 0.1661 0.2912
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0387 0.043
Brugia malayi MH2 domain containing protein 0.0126 0.4805 1
Echinococcus granulosus intermediate filament protein 0.0055 0.1661 0.1843
Schistosoma mansoni neuropeptide receptor 0.022 0.901 1
Toxoplasma gondii ABC1 family protein 0.0038 0.089 0.5
Brugia malayi beta-lactamase family protein 0.0038 0.089 0.1174
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.089 0.1174
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0029 0.006
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0387 0.043
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.4805 1
Brugia malayi beta-lactamase 0.0038 0.089 0.1174
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.089 0.5
Schistosoma mansoni lamin 0.0055 0.1661 0.1843
Echinococcus granulosus lamin dm0 0.0055 0.1661 0.1843
Brugia malayi Bromodomain containing protein 0.004 0.0998 0.1417
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0258 0.0286
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.4805 1
Schistosoma mansoni lamin 0.0055 0.1661 0.1843
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1001 0.2083
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.089 0.0988
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2002 0.2222
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.1661 0.2912
Echinococcus multilocularis musashi 0.0055 0.1661 0.1843
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0258 0.0286
Schistosoma mansoni hypothetical protein 0.0022 0.0168 0.0187
Loa Loa (eye worm) beta-lactamase 0.0038 0.089 0.1852
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0168 0.035
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.089 0.0988
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Loa Loa (eye worm) hypothetical protein 0.0054 0.1616 0.3363
Mycobacterium ulcerans beta-lactamase 0.0038 0.089 0.5
Echinococcus multilocularis lamin dm0 0.0055 0.1661 0.1843
Echinococcus multilocularis zinc finger protein 0.0021 0.0118 0.0131
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.1661 0.3456
Echinococcus granulosus lamin 0.0055 0.1661 0.1843
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.089 0.5
Mycobacterium leprae conserved hypothetical protein 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0886 0.0984
Loa Loa (eye worm) hypothetical protein 0.0027 0.0387 0.0806
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.089 0.5
Echinococcus multilocularis neuropeptide receptor 0.022 0.901 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.252 0.5245
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.089 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0886 0.0984
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.089 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0518 0.1078
Echinococcus granulosus zinc finger protein 0.0021 0.0118 0.0131
Loa Loa (eye worm) hypothetical protein 0.0026 0.0342 0.0712
Mycobacterium ulcerans hypothetical protein 0.0038 0.089 0.5
Onchocerca volvulus 0.0055 0.1661 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Schistosoma mansoni bromodomain containing protein 0.0067 0.2171 0.2409
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.089 0.1852
Echinococcus multilocularis G protein coupled receptor 139 0.022 0.901 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1202 0.2501
Brugia malayi Bromodomain containing protein 0.0079 0.2721 0.5302
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.089 0.0988
Mycobacterium leprae Probable lipase LipE 0.0038 0.089 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0518 0.0336
Leishmania major hypothetical protein, conserved 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1112 0.2314
Mycobacterium ulcerans lipase LipD 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0342 0.0712
Loa Loa (eye worm) hypothetical protein 0.0055 0.1661 0.3456
Trichomonas vaginalis esterase, putative 0.0038 0.089 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0258 0.0286
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.089 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Loa Loa (eye worm) hypothetical protein 0.0038 0.089 0.1852
Schistosoma mansoni zinc finger protein 0.0021 0.0118 0.0131
Echinococcus granulosus neuropeptide receptor 0.022 0.901 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.089 0.5
Plasmodium vivax hypothetical protein, conserved 0.0038 0.089 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.089 0.0988
Schistosoma mansoni intermediate filament proteins 0.0055 0.1661 0.1843

Activities

No activities found for this compound.

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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