Detailed information for compound 183515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.804 | Formula: C34H54N2O4
  • H donors: 2 H acceptors: 3 LogP: 6.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)NN1CCOCC1
  • InChi: 1S/C34H54N2O4/c1-29(2)25-8-11-34(7)27(32(25,5)10-9-26(29)38)24(37)20-22-23-21-31(4,28(39)35-36-16-18-40-19-17-36)13-12-30(23,3)14-15-33(22,34)6/h20,23,25-27,38H,8-19,21H2,1-7H3,(H,35,39)/t23-,25?,26-,27?,30+,31-,32-,33+,34+/m0/s1
  • InChiKey: JAMUYUQSXOUERI-VSTUMTFHSA-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 Putative carbonic anhydrase 5 precursor 0.035 0.8638 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0013 0.0186 0.0112
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.035 0.8638 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.035 0.8638 0.8638
Brugia malayi beta-lactamase family protein 0.0036 0.0777 0.0776
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0146 0.3536 0.3487
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.2483 0.2426
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.2483 0.2426
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.1407 0.1407
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.013 0.3126 0.3533
Mycobacterium ulcerans lipase LipD 0.0036 0.0777 1
Loa Loa (eye worm) hypothetical protein 0.013 0.3126 0.3531
Onchocerca volvulus 0.003 0.0626 0.0084
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2154 0.239
Echinococcus granulosus carbonic anhydrase II 0.035 0.8638 0.8628
Trichomonas vaginalis lipase containing protein, putative 0.0146 0.3536 0.6126
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.035 0.8638 1
Echinococcus multilocularis carbonic anhydrase 0.013 0.3126 0.3075
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.035 0.8638 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0013 0.0186 0.0112
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.504 0.5777
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0075 0.0075
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0777 0.108
Loa Loa (eye worm) hypothetical protein 0.013 0.3126 0.3531
Schistosoma mansoni cpg binding protein 0.0028 0.0582 0.0582
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0777 0.0707
Loa Loa (eye worm) hypothetical protein 0.0104 0.2483 0.2775
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.3536 0.3964
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0626 0.0626
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0777 0.1302
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0777 0.0707
Leishmania major hypothetical protein, conserved 0.0036 0.0777 0.0699
Loa Loa (eye worm) hypothetical protein 0.003 0.0626 0.0596
Schistosoma mansoni carbonic anhydrase-related 0.013 0.3126 0.3126
Onchocerca volvulus 0.0235 0.5752 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0777 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0777 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0777 0.0777
Echinococcus multilocularis dnaJ subfamily B 0.0404 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.5658 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2154 0.2095
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2154 0.2393
Echinococcus multilocularis carbonic anhydrase II 0.035 0.8638 0.8628
Schistosoma mansoni cpg binding protein 0.003 0.0623 0.0623
Schistosoma mansoni cpg binding protein 0.003 0.0623 0.0623
Onchocerca volvulus 0.0036 0.0777 0.0377
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0186 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.013 0.3126 0.3533
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0777 0.108
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.035 0.8638 0.8638
Echinococcus granulosus carbonic anhydrase 0.013 0.3126 0.3075
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0777 0.0699
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0626 0.0555
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0777 0.108
Schistosoma mansoni fatty-acid amide hydrolase 0.0013 0.0186 0.0186
Mycobacterium tuberculosis Conserved protein 0.0036 0.0777 0.108
Mycobacterium tuberculosis Conserved protein 0.0036 0.0777 0.108
Brugia malayi beta-lactamase 0.0036 0.0777 0.0776
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0583 0.0512
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0186 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.0777 0.1302
Trypanosoma brucei lipase domain protein, putative 0.0146 0.3536 0.3964
Echinococcus multilocularis cpg binding protein 0.003 0.0623 0.0552
Brugia malayi putative amidase 0.0013 0.0186 0.0083
Schistosoma mansoni amidase 0.0104 0.2483 0.2483
Brugia malayi Pre-SET motif family protein 0.0206 0.504 0.5778
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0777 0.108
Trypanosoma brucei lipase domain protein, putative 0.0146 0.3536 0.3964
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2154 0.2154
Schistosoma mansoni carbonic anhydrase 0.013 0.3126 0.3126
Loa Loa (eye worm) beta-lactamase 0.0036 0.0777 0.0773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2154 0.2154
Brugia malayi CXXC zinc finger family protein 0.0028 0.0582 0.0548
Mycobacterium ulcerans beta-lactamase 0.0036 0.0777 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.013 0.3126 0.3533
Mycobacterium ulcerans hypothetical protein 0.0036 0.0777 1
Loa Loa (eye worm) amidase 0.0013 0.0186 0.008
Leishmania major carbonic anhydrase-like protein 0.035 0.8638 1
Schistosoma mansoni carbonic anhydrase-related 0.013 0.3126 0.3126
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0626 0.0626
Brugia malayi Lipase family protein 0.0146 0.3536 0.4014
Echinococcus granulosus carbonic anhydrase 0.013 0.3126 0.3075
Onchocerca volvulus 0.0036 0.0777 0.0377
Onchocerca volvulus 0.0036 0.0777 0.0377
Plasmodium vivax SET domain protein, putative 0.003 0.0626 0.7443
Toxoplasma gondii ABC1 family protein 0.0036 0.0777 0.0604
Mycobacterium leprae Probable lipase LipE 0.0036 0.0777 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0777 0.0776
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.013 0.3126 0.3533
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.3536 0.3964
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0777 0.108
Echinococcus multilocularis carbonic anhydrase 0.013 0.3126 0.3075
Schistosoma mansoni fatty-acid amide hydrolase 0.0104 0.2483 0.2483
Mycobacterium tuberculosis Conserved protein 0.0036 0.0777 0.108
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0777 1
Trichomonas vaginalis lipase containing protein, putative 0.0146 0.3536 0.6126
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.1245 0.2479
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2154 0.2095
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.013 0.3126 0.3533
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0013 0.0186 0.0112
Plasmodium falciparum carbonic anhydrase 0.013 0.3126 1
Trypanosoma brucei carbonic anhydrase-like protein 0.035 0.8638 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0013 0.0186 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0582 0.0545
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0777 0.108
Brugia malayi Amidase family protein 0.0013 0.0186 0.0083
Schistosoma mansoni carbonic anhydrase-related 0.013 0.3126 0.3126
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0777 0.0699
Loa Loa (eye worm) lipase 0.0146 0.3536 0.4012
Trichomonas vaginalis set domain proteins, putative 0.0235 0.5752 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0626 0.0555
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0777 0.0773
Schistosoma mansoni hypothetical protein 0.0404 1 1
Leishmania major hypothetical protein, conserved 0.0146 0.3536 0.3964
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2154 0.2095
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0777 0.0777
Schistosoma mansoni hypothetical protein 0.013 0.3126 0.3126
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0777 0.1302
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0146 0.3536 0.3487
Loa Loa (eye worm) hypothetical protein 0.013 0.3126 0.3531
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0626 0.0626
Echinococcus multilocularis carbonic anhydrase 0.013 0.3126 0.3075
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0013 0.0186 0.0112
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0777 0.1302
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.2483 0.2426
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0626 0.0626
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0777 0.1302
Brugia malayi Amidase family protein 0.0013 0.0186 0.0083
Loa Loa (eye worm) amidase 0.0013 0.0186 0.008
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0777 1
Onchocerca volvulus 0.0146 0.3536 0.5714
Echinococcus granulosus carbonic anhydrase 0.013 0.3126 0.3075
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0777 0.0699
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0777 0.1302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2154 0.2154
Brugia malayi beta-lactamase family protein 0.0036 0.0777 0.0776
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0013 0.0186 0.0186
Brugia malayi Pre-SET motif family protein 0.003 0.0626 0.0599
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.035 0.8638 1
Loa Loa (eye worm) carbonic anhydrase 3 0.035 0.8638 1
Toxoplasma gondii hypothetical protein 0.013 0.3126 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.2483 0.2426
Loa Loa (eye worm) hypothetical protein 0.0036 0.0777 0.0773
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2154 0.2095
Brugia malayi amidase 0.0104 0.2483 0.2778
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.013 0.3126 0.3531
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0626 0.0555
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0777 0.108
Echinococcus granulosus cpg binding protein 0.003 0.0623 0.0552

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 20 % Percent inhibition against 11-beta-hydroxysteroid dehydrogenase 2 of wistar rat kidney at 10 microM was determined using [3H]-cortisol ChEMBL. 15149687
Inhibition (binding) = 20 % Percent inhibition against 11-beta-hydroxysteroid dehydrogenase 2 of wistar rat kidney at 10 microM was determined using [3H]-cortisol ChEMBL. 15149687
Inhibition (binding) = 34 % Percent inhibition against 11-beta-hydroxysteroid dehydrogenase 1 of wistar rat liver cytosol at 10 microM was determined using [3H]-cortisone ChEMBL. 15149687
Inhibition (binding) = 34 % Percent inhibition against 11-beta-hydroxysteroid dehydrogenase 1 of wistar rat liver cytosol at 10 microM was determined using [3H]-cortisone ChEMBL. 15149687

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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