Detailed information for compound 164510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.613 | Formula: C27H36N6O3
  • H donors: 1 H acceptors: 6 LogP: 7.97 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCn1nnc(n1)C(c1ccccc1)NC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C27H36N6O3/c1-2-3-4-5-6-7-8-9-10-14-21-32-30-26(29-31-32)25(22-15-12-11-13-16-22)28-27(34)23-17-19-24(20-18-23)33(35)36/h11-13,15-20,25H,2-10,14,21H2,1H3,(H,28,34)
  • InChiKey: KAZKQAHXMXKWOK-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
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
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
Loa Loa (eye worm) hypothetical protein 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 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
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 547 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0026 0.0081 0.0407
Brugia malayi MBOAT family protein 0.0026 0.0081 0.2983
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0158 0.0795
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0081 0.0407
Onchocerca volvulus Peroxidase homolog 0.0027 0.0089 0.1022
Schistosoma mansoni zinc finger protein 0.0026 0.0081 0.0407
Onchocerca volvulus 0.0035 0.0158 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0026 0.0081 0.0407
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0089 0.3274
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0158 1
Brugia malayi hypothetical protein 0.0027 0.0089 0.3274
Toxoplasma gondii ABC1 family protein 0.0035 0.0158 0.029
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0158 1
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0089 0.3274
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0026 0.0081 0.0407
Entamoeba histolytica vacuolar protein sorting 26 0.0026 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0081 0.0407
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0026 0.0081 0.0407
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0158 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0026 0.0081 0.0407
Schistosoma mansoni hypothetical protein 0.0026 0.0081 0.0407
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) beta-lactamase 0.0035 0.0158 0.0795
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1268 1 1
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.1982 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.1982 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0248 0.1249
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0089 0.0447
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0026 0.0081 0.0407
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0089 0.1022
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0081 0.0407
Onchocerca volvulus 0.0027 0.0089 0.1022
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0026 0.0081 0.0407
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1268 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Schistosoma mansoni peroxidasin 0.0027 0.0089 0.0447
Brugia malayi MBOAT family protein 0.0026 0.0081 0.2983
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0158 1
Echinococcus granulosus geminin 0.0168 0.1219 0.6152
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0248 0.9158
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0158 0.0795
Echinococcus granulosus peroxidasin 0.0027 0.0089 0.0447
Onchocerca volvulus 0.0027 0.0089 0.1022
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0248 0.1249
Entamoeba histolytica hypothetical protein 0.0026 0.0081 0.5
Loa Loa (eye worm) hhat protein 0.0026 0.0081 0.0407
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0089 0.3274
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0089 0.3274
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Leishmania major hypothetical protein, conserved 0.0035 0.0158 1
Loa Loa (eye worm) hhat protein 0.0026 0.0081 0.0407
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0081 0.0407
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0158 0.0795
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0158 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0248 0.1249
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0026 0.0081 0.0407
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0026 0.0081 0.0407
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0089 0.0447
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0158 0.5828
Schistosoma mansoni hypothetical protein 0.0168 0.1219 0.6152
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.027 0.1364
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0248 0.1249
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.091 0.7146 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0145 0.0733
Onchocerca volvulus 0.0035 0.0158 1
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0089 0.3274
Echinococcus multilocularis peroxidasin 0.0027 0.0089 0.0447
Loa Loa (eye worm) hypothetical protein 0.0238 0.1776 0.8962
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0081 0.0407
Schistosoma mansoni hypothetical protein 0.0034 0.0145 0.0733
Brugia malayi MBOAT family protein 0.0026 0.0081 0.2983
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0081 0.0407
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.091 0.7146 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0357 0.2729 0.2613
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0357 0.2729 0.368
Brugia malayi MBOAT family protein 0.0026 0.0081 0.2983
Brugia malayi Blistered cuticle protein 3 0.0027 0.0089 0.3274
Loa Loa (eye worm) blistered cuticle protein 3 0.0027 0.0089 0.0447
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.1982 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0158 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0081 0.0407
Onchocerca volvulus Dual oxidase homolog 0.0027 0.0089 0.1022
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0026 0.0081 0.0407
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Echinococcus multilocularis geminin 0.0168 0.1219 0.6152
Brugia malayi beta-lactamase 0.0035 0.0158 0.5828
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Loa Loa (eye worm) hypothetical protein 0.0026 0.0081 0.0407
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0026 0.0081 0.0407
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0248 0.1249
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0158 0.0795
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0081 0.0407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0248 0.1249
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0089 0.1022
Brugia malayi MBOAT family protein 0.0026 0.0081 0.2983
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) hypothetical protein 0.0026 0.0081 0.0407
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1268 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0248 0.1249
Onchocerca volvulus 0.0035 0.0158 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0026 0.0081 0.0407
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0081 0.0407
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0081 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0026 0.0081 0.0407
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0026 0.0081 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.1982 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0081 0.5
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0081 0.0407
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0081 0.0407
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) hypothetical protein 0.0035 0.0158 0.0795
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0026 0.0081 0.0407
Onchocerca volvulus Chorion peroxidase homolog 0.0027 0.0089 0.1022
Brugia malayi Peroxidasin 0.0027 0.0089 0.3274
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.027 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0357 0.2729 1
Brugia malayi beta-lactamase family protein 0.0035 0.0158 0.5828
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.027 1
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0089 0.0447
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0081 0.0407
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0026 0.0081 0.0407
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0145 0.5371
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0158 0.0795
Loa Loa (eye worm) hypothetical protein 0.005 0.027 0.1364
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0248 0.1249
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.1681 0.218
Loa Loa (eye worm) hypothetical protein 0.0027 0.0089 0.0447
Trichomonas vaginalis esterase, putative 0.0035 0.0158 1
Schistosoma mansoni peroxidasin 0.0027 0.0089 0.0447
Onchocerca volvulus Peroxidase homolog 0.0027 0.0089 0.1022
Brugia malayi diacylglycerol acyltransferase 0.0026 0.0081 0.2983
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0081 0.0407
Brugia malayi beta-lactamase family protein 0.0035 0.0158 0.5828
Onchocerca volvulus 0.0027 0.0089 0.1022
Schistosoma mansoni hypothetical protein 0.0168 0.1219 0.6152
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0089 0.0447
Entamoeba histolytica hypothetical protein, conserved 0.0026 0.0081 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0158 1
Brugia malayi Hhat protein 0.0026 0.0081 0.2983

Activities

Activity type Activity value Assay description Source Reference
Change TC (functional) = 8 % Percent change in total cholesterol in cholic acid (0.5%)-cholesterol (1.5%)-peanut oil (5.5%)-fed rats ChEMBL. No reference
IC50 (binding) = 0.54 uM Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats ChEMBL. No reference
IC50 (binding) = 0.54 uM Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats 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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