Detailed information for compound 286042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.448 | Formula: C28H30BrNO
  • H donors: 1 H acceptors: 1 LogP: 7.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1CC2
  • InChi: 1S/C28H30BrNO/c1-17(2)22-10-7-11-23(18(3)4)27(22)30-28(31)26-24-9-6-5-8-19(24)12-13-20-14-15-21(29)16-25(20)26/h5-11,14-18,26H,12-13H2,1-4H3,(H,30,31)
  • InChiKey: ULPIYDNXOGETTF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.1064 0.1668
Plasmodium vivax topoisomerase I, putative 0.0181 0.6378 0.5
Toxoplasma gondii DNA topoisomerase I, putative 0.0181 0.6378 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1042 0.1042
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0135 0.4394 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.1064 0.056
Brugia malayi PAS domain containing protein 0.0047 0.0533 0.0836
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1042 0.0538
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1064 0.1064
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1064 0.1064
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Onchocerca volvulus 0.0035 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1042 0.9798
Schistosoma mansoni DNA topoisomerase type I 0.0135 0.4394 0.4078
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.1064 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 1 1
Echinococcus granulosus DNA topoisomerase 1 0.0181 0.6378 0.6378
Loa Loa (eye worm) hypothetical protein 0.0238 0.8875 0.8785
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.6378 0.6174
Loa Loa (eye worm) DNA topoisomerase I 0.0181 0.6378 0.609
Brugia malayi hypoxia-induced factor 1 0.0145 0.4831 0.7574
Brugia malayi hypothetical protein 0.0158 0.5364 0.841
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.4831 0.4419
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1042 0.0538
Leishmania major DNA topoisomerase IB, large subunit 0.0135 0.4394 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.1064 0.1522
Plasmodium falciparum topoisomerase I 0.0181 0.6378 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1042 0.9798
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1042 0.9798
Loa Loa (eye worm) hypothetical protein 0.0158 0.5364 0.4995
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1042 0.1467
Brugia malayi DNA topoisomerase I 0.0181 0.6378 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1042 0.1042
Schistosoma mansoni DNA topoisomerase type I 0.0135 0.4394 0.4078
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1064 1
Echinococcus multilocularis DNA topoisomerase 1 0.0181 0.6378 0.6378
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1064 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0135 0.4394 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.039 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits ChEMBL. 8145231
IC50 (binding) = 0.039 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits ChEMBL. 8145231
Reduction (functional) = 42 % In vivo hypocholesterolemic activity in golden hamsters, fed with a diet containing 2% cholesterol at a dose of 10 mg/kg,po ChEMBL. 8145231

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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