Detailed information for compound 1870172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.714 | Formula: C27H45NO6S
  • H donors: 4 H acceptors: 6 LogP: 3.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CCC2(C(C1)C[C@@H]([C@@H]1[C@@H]2CCC2([C@H]1CCC2C(C1CC1C(=O)NCCS(=O)(=O)O)C)C)O)C
  • InChi: 1S/C27H45NO6S/c1-15(18-14-19(18)25(31)28-10-11-35(32,33)34)20-4-5-21-24-22(7-9-27(20,21)3)26(2)8-6-17(29)12-16(26)13-23(24)30/h15-24,29-30H,4-14H2,1-3H3,(H,28,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21+,22+,23+,24+,26?,27?/m1/s1
  • InChiKey: GVXYQXMZUGYSCA-FHYOWKMASA-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 acetyltransferase, GNAT family protein 0.0151 0.6561 0.6004
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.2597 0.1398
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.163 0.5
Mycobacterium leprae Probable lipase LipE 0.0035 0.1395 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1395 0.7766
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.1796 1
Onchocerca volvulus 0.0035 0.1395 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2597 0.1907
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.1796 0.0636
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.1796 1
Schistosoma mansoni hypothetical protein 0.0177 0.7703 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0151 0.6561 0.819
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.2334 0.1092
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.1796 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.2334 0.149
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.2334 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0228 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.3858 0.2863
Onchocerca volvulus 0.0035 0.1395 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.2334 0.149
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1395 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.2334 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2597 0.1907
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.3858 0.3906
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1395 0.7766
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.1796 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.3858 0.3906
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.3858 0.3906
Brugia malayi RNA binding protein 0.0062 0.2597 0.1398
Loa Loa (eye worm) TAR-binding protein 0.0062 0.2597 0.1398
Onchocerca volvulus 0.0035 0.1395 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 0.2597 0.1907
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0151 0.6561 0.819
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2597 0.1907
Echinococcus granulosus histone acetyltransferase KAT2B 0.0147 0.6372 0.789
Brugia malayi TAR-binding protein 0.0062 0.2597 0.1398
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.993 1
Trichomonas vaginalis esterase, putative 0.0035 0.1395 0.7766
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.3858 0.3906
Echinococcus granulosus geminin 0.0177 0.7703 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.163 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.1395 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.163 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 0.2597 0.1907
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.2334 0.149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.3858 0.3906
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.3858 0.3906
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1395 0.7766
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.2334 0.1101
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1395 0.5
Schistosoma mansoni hypothetical protein 0.0177 0.7703 1
Loa Loa (eye worm) acetyltransferase 0.0151 0.6561 0.6004
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2597 0.1907
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.2165 0.0895
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.3858 0.3906
Echinococcus multilocularis geminin 0.0177 0.7703 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.3858 0.2863
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.2334 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2597 0.1907
Loa Loa (eye worm) RNA binding protein 0.0062 0.2597 0.1398
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1395 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1395 0.7766
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1395 0.7766
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.1796 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.2597 0.1398

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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