Detailed information for compound 1969319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.66 | Formula: C28H45NO6
  • H donors: 4 H acceptors: 6 LogP: 5.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2CC[C@]2([C@H]1CCC2[C@@H](CCC(=O)N[C@H](C(=O)O)CC(=O)O)C)C)C
  • InChi: 1S/C28H45NO6/c1-16(4-9-24(31)29-23(26(34)35)15-25(32)33)20-7-8-21-19-6-5-17-14-18(30)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H,29,31)(H,32,33)(H,34,35)/t16-,17-,18-,19?,20?,21+,22?,23+,27+,28-/m1/s1
  • InChiKey: KCGMIQQXZFFRLL-LBMOFRHRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 Starlite/ChEMBL No references

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
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Trichomonas vaginalis abcb9, putative 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Echinococcus granulosus multidrug resistance protein 1 0.0074 0.0268 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0477 0.4853 0.5
Entamoeba histolytica P-glycoprotein-5 0.0074 0.0268 0.0268
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0073 0.0259 0.9658
Trichomonas vaginalis abcb9, putative 0.0074 0.0268 1
Trichomonas vaginalis ABC transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0074 0.0268 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0074 0.0268 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0477 0.4853 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0074 0.0268 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0074 0.0268 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0052 0.0015 0.0541
Echinococcus granulosus multidrug resistance protein 1 0.0074 0.0268 1
Schistosoma mansoni multidrug resistance protein 0.0074 0.0268 0.2711
Entamoeba histolytica P-glycoprotein 5, putative 0.0074 0.0268 0.0268
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Echinococcus granulosus multidrug resistance protein 1 0.0074 0.0268 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0074 0.0268 1
Echinococcus granulosus multidrug resistance protein 1 0.0052 0.0015 0.0541
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0074 0.0268 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0074 0.0268 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0268 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0074 0.0268 1
Schistosoma mansoni smdr2 0.0074 0.0268 0.2711
Entamoeba histolytica P-glycoprotein-1 0.0074 0.0268 0.0268
Entamoeba histolytica P-glyco protein 6, putative 0.0074 0.0268 0.0268
Loa Loa (eye worm) hypothetical protein 0.0074 0.0268 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0074 0.0268 1
Schistosoma mansoni multidrug resistance protein 0.0074 0.0268 0.2711
Echinococcus multilocularis multidrug resistance protein 1 0.0074 0.0268 1
Plasmodium falciparum multidrug resistance protein 1 0.0074 0.0268 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0074 0.0268 1
Trichomonas vaginalis abcb9, putative 0.0074 0.0268 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0074 0.0268 1
Schistosoma mansoni multidrug resistance protein 0.0074 0.0268 0.2711
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0477 0.4853 1
Entamoeba histolytica P-glycoprotein-2 0.0074 0.0268 0.0268
Echinococcus multilocularis multidrug resistance protein 1 0.0052 0.0015 0.0541
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0074 0.0268 1
Brugia malayi multidrug resistance protein 3 0.0074 0.0268 1
Onchocerca volvulus 0.0074 0.0268 0.5
Trichomonas vaginalis ABC transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0477 0.4853 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Trichomonas vaginalis taga, putative 0.0074 0.0268 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0074 0.0268 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.1959 1
Trypanosoma brucei RNA helicase, putative 0.0137 0.099 0.204
Brugia malayi ABC transporter family protein 0.0074 0.0268 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0074 0.0268 0.0268
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0074 0.0268 1
Echinococcus multilocularis multidrug resistance protein 1 0.0074 0.0268 1
Trichomonas vaginalis ABC transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0074 0.0268 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0259 0.9658
Echinococcus multilocularis ATP binding cassette sub family B 0.0073 0.0259 0.9658
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0074 0.0268 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0074 0.0268 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0477 0.4853 1
Trichomonas vaginalis ABC transporter, putative 0.0074 0.0268 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0074 0.0268 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0074 0.0268 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0074 0.0268 1
Entamoeba histolytica P-glycoprotein-2 0.0074 0.0268 0.0268
Echinococcus granulosus multidrug resistance protein 1 0.0052 0.0015 0.0541
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0074 0.0268 1
Schistosoma mansoni hypothetical protein 0.0137 0.099 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16000 nM BindingDB_Patents: Enzyme Inhibition Assay. Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated. ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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