Detailed information for compound 1729721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.141 | Formula: C36H38ClNO10
  • H donors: 1 H acceptors: 6 LogP: 4.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@]1(C)[C@H](CC[C@]2([C@H]1C[C@H](OC(=O)c1ccc(cc1)Cl)[C@@]1([C@@H]2[C@@H](O)c2c(O1)cc(oc2=O)c1cccnc1)C)C)OC(=O)C
  • InChi: 1S/C36H38ClNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-10-23(37)11-9-21)36(5)31(34(26,3)13-12-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-7-6-14-38-17-22/h6-11,14-15,17,26-28,30-31,41H,12-13,16,18H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1
  • InChiKey: JJTKTRDEEWKAQK-HRSZXCBJSA-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
Homo sapiens sterol O-acyltransferase 2 Starlite/ChEMBL References
Homo sapiens sterol O-acyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 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
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme sterol O-acyltransferase 2 522 aa 531 aa 25.2 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha sterol O-acyltransferase 1 492 aa 413 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0878 0.5969 0.8839
Echinococcus multilocularis sterol O acyltransferase 1 0.029 0.0481 0.0521
Loa Loa (eye worm) hypothetical protein 0.0258 0.0185 0.0185
Schistosoma mansoni cpg binding protein 0.0473 0.219 0.3119
Echinococcus granulosus sterol O acyltransferase 1 0.029 0.0481 0.0521
Loa Loa (eye worm) CXXC zinc finger family protein 0.0473 0.219 0.219
Brugia malayi CXXC zinc finger family protein 0.0473 0.219 0.2043
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0878 0.5969 0.8839
Echinococcus granulosus cpg binding protein 0.0487 0.2317 0.3305
Schistosoma mansoni sterol O-acyltransferase 1 0.029 0.0481 0.046
Schistosoma mansoni cpg binding protein 0.0487 0.2317 0.3317
Plasmodium falciparum JmjC domain-containing protein, putative 0.0372 0.125 0.5
Schistosoma mansoni jumonji domain containing protein 0.0756 0.4829 0.7222
Brugia malayi jmjC domain containing protein 0.0267 0.0272 0.0089
Loa Loa (eye worm) hypothetical protein 0.0441 0.1889 0.1889
Plasmodium vivax JmjC domain containing protein 0.0372 0.125 0.5
Brugia malayi jmjC domain containing protein 0.0878 0.5969 0.5893
Loa Loa (eye worm) jmjC domain-containing protein 0.0375 0.1277 0.1277
Echinococcus multilocularis lysine specific demethylase 6a 0.0258 0.0185 0.0072
Schistosoma mansoni jumonji domain containing protein 0.0267 0.0272 0.0136
Loa Loa (eye worm) hypothetical protein 0.029 0.0481 0.0481
Onchocerca volvulus 0.0473 0.219 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0948 0.6615 1
Echinococcus multilocularis jumonji domain containing 1A 0.0267 0.0272 0.0205
Brugia malayi jmjC domain containing protein 0.0576 0.3155 0.3026
Schistosoma mansoni cpg binding protein 0.0487 0.2317 0.3317
Loa Loa (eye worm) hypothetical protein 0.0764 0.4907 0.4907
Loa Loa (eye worm) jmjC domain-containing protein 0.0267 0.0272 0.0272
Brugia malayi jmjC domain containing protein 0.0576 0.3155 0.3026
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.096 0.6734 1
Echinococcus granulosus jumonji domain containing 1A 0.0267 0.0272 0.0205
Echinococcus granulosus lysine specific demethylase 5A 0.0948 0.6615 0.9819
Echinococcus multilocularis cpg binding protein 0.0487 0.2317 0.3305
Echinococcus granulosus lysine specific demethylase 6a 0.0258 0.0185 0.0072
Schistosoma mansoni jumonji/arid domain-containing protein 0.0948 0.6615 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0399 0.1503 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0934 0.6487 0.9626
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.096 0.6734 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.001 uM Inhibition of ACAT2 (unknown origin) expressed in CHO cells ChEMBL. 23369538
IC50 (binding) = 0.69 uM Inhibition of ACAT1 (unknown origin) expressed in CHO cells ChEMBL. 23369538

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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