Detailed information for compound 71988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.772 | Formula: C36H37F2N5O3S
  • H donors: 2 H acceptors: 3 LogP: 7.25 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)SCCCCCN(C(=O)Nc1ccc(cc1F)F)CCc1ccccn1
  • InChi: 1S/C36H37F2N5O3S/c1-45-29-14-9-25(10-15-29)33-34(26-11-16-30(46-2)17-12-26)42-35(41-33)47-23-7-3-6-21-43(22-19-28-8-4-5-20-39-28)36(44)40-32-18-13-27(37)24-31(32)38/h4-5,8-18,20,24H,3,6-7,19,21-23H2,1-2H3,(H,40,44)(H,41,42)
  • InChiKey: BEAJAVXELBZRTF-UHFFFAOYSA-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
Mus musculus sterol O-acyltransferase 1 Starlite/ChEMBL No references
Rattus norvegicus Acyl coenzyme A:cholesterol acyltransferase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha sterol O-acyltransferase 1 540 aa 509 aa 24.2 %
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 547 aa 22.3 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0528 0.4336 0.432
Entamoeba histolytica hypothetical protein 0.0193 0.1307 0.1929
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0052 0.0028 0.0034
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Schistosoma mansoni sterol O-acyltransferase 1 0.0528 0.4336 0.5253
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0052 0.0028 0.5
Schistosoma mansoni tsg101-related 0.0785 0.6662 0.8071
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0052 0.0028 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0193 0.1307 0.2771
Loa Loa (eye worm) hypothetical protein 0.0055 0.0061 0.0034
Echinococcus granulosus roundabout 2 0.0055 0.0061 0.0061
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0052 0.0028 0.0034
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0052 0.0028 0.0028
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0052 0.0028 0.0028
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0052 0.0028 0.0028
Echinococcus multilocularis sterol O acyltransferase 1 0.0528 0.4336 0.4336
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0052 0.0028 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0052 0.0028 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0052 0.0028 0.0028
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0186 0.1245 0.1221
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0333 0.2571 0.2571
Trypanosoma brucei UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0052 0.0028 0.0028
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0052 0.0028 0.0028
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0333 0.2571 0.2571
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0052 0.0028 0.0028
Brugia malayi Immunoglobulin I-set domain containing protein 0.0186 0.1245 0.1221
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.1307 0.4456
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0785 0.6662 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0052 0.0028 0.0034
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0052 0.0028 0.0028
Entamoeba histolytica hypothetical protein 0.0193 0.1307 0.1929
Loa Loa (eye worm) TK protein kinase 0.0345 0.2682 0.2662
Brugia malayi Immunoglobulin I-set domain containing protein 0.0345 0.2682 0.2662
Toxoplasma gondii hypothetical protein 0.0052 0.0028 0.5
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0333 0.2571 0.2571
Echinococcus multilocularis roundabout 2 0.0055 0.0061 0.0061
Echinococcus granulosus o acyltransferase membrane bound domain 0.0052 0.0028 0.0028
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.1307 0.4456
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0369 0.29 1
Onchocerca volvulus 0.0137 0.0804 0.8268
Echinococcus granulosus sterol O acyltransferase 1 0.0528 0.4336 0.4336
Echinococcus granulosus tumor susceptibility gene 101 protein 0.1154 1 1
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.1154 1 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0052 0.0028 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0193 0.1307 0.2771
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0052 0.0028 0.5
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0052 0.0028 0.0028
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0052 0.0028 0.0028
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0052 0.0028 0.0034
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Schistosoma mansoni tyrosine kinase 0.0333 0.2571 0.3115
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0052 0.0028 0.0028
Entamoeba histolytica hypothetical protein 0.0193 0.1307 0.1929
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0369 0.29 1
Loa Loa (eye worm) hypothetical protein 0.0476 0.387 0.3853
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Onchocerca volvulus Tyrosine kinase homolog 0.0155 0.0966 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0052 0.0028 0.0034
Entamoeba histolytica hypothetical protein 0.0193 0.1307 0.1929
Schistosoma mansoni tsg101-related 0.0961 0.8254 1
Echinococcus granulosus fibroblast growth factor receptor 4 0.0333 0.2571 0.2571
Schistosoma mansoni hypothetical protein 0.0052 0.0028 0.0034
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0052 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.1154 1 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0052 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0055 0.0061 0.0034
Leishmania major hypothetical protein, conserved 0.0369 0.29 1
Trichomonas vaginalis hypothetical protein 0.0562 0.4646 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Schistosoma mansoni zinc finger protein 0.0052 0.0028 0.0034
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0193 0.1307 0.4456
Echinococcus granulosus o acyltransferase membrane bound domain 0.0052 0.0028 0.0028
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0052 0.0028 0.5
Schistosoma mansoni tsg101-related 0.0961 0.8254 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes ChEMBL. No reference
IC50 (binding) = 0.3 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes ChEMBL. No reference
IC50 (binding) = 0.69 uM Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture ChEMBL. No reference
IC50 (binding) = 0.69 uM Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture 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

Bibliographic References

No literature references available for this target.

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