Detailed information for compound 1463177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.98 | Formula: C30H27ClF9NO
  • H donors: 1 H acceptors: 1 LogP: 8.82 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)CCCC(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C30H27ClF9NO/c31-26-12-11-23(18-25(26)30(38,39)40)27(42)13-16-41(17-14-27)15-1-2-24(19-3-7-21(8-4-19)28(32,33)34)20-5-9-22(10-6-20)29(35,36)37/h3-12,18,24,42H,1-2,13-17H2
  • InChiKey: HLPWMTISEUVPEJ-UHFFFAOYSA-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
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0762 0.1303 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.4993 1 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.104 0.104
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Mycobacterium ulcerans hypothetical protein 0.0142 0.003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Loa Loa (eye worm) hypothetical protein 0.4993 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0643 0.1059 0.1059
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0762 0.1303 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.4993 1 1
Leishmania major diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0762 0.1303 0.1303
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0762 0.1303 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0142 0.003 0.003
Toxoplasma gondii dgat2l1-prov protein 0.0643 0.1059 0.8126
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0762 0.1303 0.1303
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0128 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0128 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.4993 1 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0643 0.1059 1
Entamoeba histolytica vacuolar protein sorting 26 0.0128 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0435 0.0631 0.0631
Loa Loa (eye worm) hypothetical protein 0.0148 0.004 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Leishmania major diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Loa Loa (eye worm) hypothetical protein 0.0435 0.0631 0.0631
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0762 0.1303 0.1303
Echinococcus multilocularis alpha 1,3 mannosyl glycoprotein 0.0435 0.0631 0.0631
Toxoplasma gondii diacylglycerol acyltransferase 0.0142 0.003 0.0227
Brugia malayi diacylglycerol acyltransferase family protein 0.0643 0.1059 0.1059
Toxoplasma gondii hypothetical protein 0.013 0.0005 0.0037
Leishmania major hypothetical protein, unknown function,protein, unknown function 0.0142 0.003 0.028
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0142 0.003 0.003
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0762 0.1303 0.1303
Echinococcus granulosus alpha 13 mannosyl glycoprotein 0.0435 0.0631 0.0631
Treponema pallidum alginate O-acetylation protein (algI) 0.0128 0 0.5
Onchocerca volvulus 0.0643 0.1059 1
Entamoeba histolytica hypothetical protein 0.0128 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0128 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0424 1
Schistosoma mansoni hypothetical protein 0.0142 0.003 0.003
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Brugia malayi diacylglycerol acyltransferase 0.0762 0.1303 0.1303
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0643 0.1059 1
Leishmania major diacylglycerol acyltransferase, putative 0.0643 0.1059 1
Toxoplasma gondii mono- or diacylglycerol acyltransferase 0.0142 0.003 0.0227
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0643 0.1059 0.1059
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0643 0.1059 1
Toxoplasma gondii Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 0.0148 0.004 0.0308
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0435 0.0631 0.0631
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.0156 0.3672
Brugia malayi GNT-I family protein 0.0435 0.0631 0.0631
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0128 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0762 0.1303 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0142 0.003 0.028
Brugia malayi Glycosylation related protein 12, isoform 0.0148 0.004 0.004

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.28 uM Induction of autophagy in human H4 cells expressing LC3 using DAPI staining after 4 hrs by fluorescence microscopic analysis ChEMBL. 21126871

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21126871

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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