Detailed information for compound 40548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.543 | Formula: C23H35N3O2
  • H donors: 1 H acceptors: 2 LogP: 5.98 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NCCCCCCCCCCCn1ccnc1
  • InChi: 1S/C23H35N3O2/c1-2-28-23(27)21-12-14-22(15-13-21)25-16-10-8-6-4-3-5-7-9-11-18-26-19-17-24-20-26/h12-15,17,19-20,25H,2-11,16,18H2,1H3
  • InChiKey: DTSOFEJXBNLATL-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
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0127 0.0426
Plasmodium vivax sulfate transporter, putative 0.0032 0.004 0.2287
Plasmodium falciparum phd finger protein, putative 0.003 0.0026 0.6504
Loa Loa (eye worm) hypothetical protein 0.0051 0.0211 0.1129
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.008 0.0269
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0087 0.0626
Loa Loa (eye worm) inositol-1 0.0037 0.0085 0.0457
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0026 0.2985
Echinococcus granulosus voltage dependent calcium channel subunit 0.0366 0.2932 0.9815
Brugia malayi beta-lactamase 0.0037 0.0087 0.0464
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0083 0.0446
Schistosoma mansoni survival motor neuron protein 0.005 0.0195 0.0488
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.079 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0085 0.0608
Onchocerca volvulus Putative sulfate transporter 0.0198 0.1481 0.7881
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0087 0.0626
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0251 0.1939 0.2394
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0087 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0087 0.0044
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0026 0.0087
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0087 0.0291
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0366 0.2932 0.9815
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0026 0.0139
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0085 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.079 0.1971
Leishmania major hypothetical protein, conserved 0.0037 0.0087 0.0003
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0085 0.0046
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0032 0.004 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0087 0.0464
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.008 0.0201
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0118 0.079 0.4227
Schistosoma mansoni inositol monophosphatase 0.0037 0.0085 0.0213
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0087 0.0047
Loa Loa (eye worm) hypothetical protein 0.0074 0.0404 0.2162
Loa Loa (eye worm) hypothetical protein 0.003 0.0026 0.0139
Onchocerca volvulus 0.0198 0.1481 0.7881
Echinococcus granulosus metabotropic glutamate receptor 2 0.0034 0.0059 0.0199
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0087 0.0464
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0085 0.0608
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0087 0.0044
Echinococcus granulosus expressed protein 0.0373 0.2987 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0087 0.0217
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0087 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0032 0.008
Mycobacterium ulcerans hypothetical protein 0.0037 0.0087 0.0047
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0087 0.0044
Chlamydia trachomatis sulfate transporter 0.0032 0.004 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0032 0.0107
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0164 0.0409
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0118 0.079 0.4227
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.008 0.0201
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0085 0.0286
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0032 0.004 0.459
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.079 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0087 0.0044
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0087 0.0217
Brugia malayi jmjC domain containing protein 0.0098 0.0615 0.3294
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0173 0.058
Brugia malayi Cache domain containing protein 0.0074 0.0404 0.2162
Mycobacterium tuberculosis Conserved protein 0.0037 0.0087 0.0044
Loa Loa (eye worm) hypothetical protein 0.0243 0.1869 1
Schistosoma mansoni carbonic anhydrase 0.0491 0.4007 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0087 0.0044
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.0059 0.0148
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0441 0.1101
Trichomonas vaginalis set domain proteins, putative 0.0244 0.1872 0.1802
Brugia malayi beta-lactamase family protein 0.0037 0.0087 0.0464
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0087 0.0291
Schistosoma mansoni hypothetical protein 0.0086 0.051 0.1273
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0085 0.0608
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167 0.1206 0.4038
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0026 0.0065
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0034 0.0059 0.0199
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0302 0.1615
Echinococcus multilocularis peregrin 0.003 0.0026 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0173 0.0433
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0173 0.0928
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0085 0.0286
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0087 0.0001
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0087 0.0044
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.008 0.0269
Loa Loa (eye worm) glutamate receptor 0.004 0.0116 0.0622
Brugia malayi Inositol-1 0.0037 0.0085 0.0457
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0026 0.2985
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0032 0.3699
Trypanosoma brucei carbonic anhydrase-like protein 0.0118 0.079 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0769 0.4114
Mycobacterium tuberculosis Conserved protein 0.0037 0.0087 0.0044
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0127 0.0426
Onchocerca volvulus 0.0037 0.0087 0.033
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.016 0.1148 0.2864
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0087 0.0626
Echinococcus granulosus peregrin 0.003 0.0026 0.0087
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Onchocerca volvulus 0.0037 0.0087 0.033
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0087 0.0001
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0118 0.079 0.4227
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0173 0.0928
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.0116 0.0622
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0032 0.008
Mycobacterium leprae Probable lipase LipE 0.0037 0.0087 0.0088
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0087 0.0088
Schistosoma mansoni inositol monophosphatase 0.0037 0.0085 0.0213
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0173 0.058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0173 0.0433
Loa Loa (eye worm) hypothetical protein 0.005 0.0197 0.1054
Onchocerca volvulus 0.005 0.0195 0.0918
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0085 0.9847
Trichomonas vaginalis esterase, putative 0.0037 0.0087 0.0001
Entamoeba histolytica carbonic anhydrase, putative 0.0491 0.4007 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0032 0.0107
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.008 0.043
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0197 0.0659
Trichomonas vaginalis conserved hypothetical protein 0.1184 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0032 0.008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0173 0.058
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.079 0.1971
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.1811 0.2233
Mycobacterium leprae Probable transmembrane transport protein 0.0229 0.1747 0.4285
Brugia malayi jmjC domain containing protein 0.0036 0.008 0.043
Echinococcus granulosus carbonic anhydrase II 0.0118 0.079 0.2644
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0173 0.058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0173 0.0433
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.0615 0.206
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0229 0.1747 0.2151
Plasmodium vivax SET domain protein, putative 0.0031 0.0032 0.1018
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.1869 0.6255
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.0615 0.206
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0026 0.0087
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0087 0.0464
Echinococcus multilocularis expressed protein 0.0373 0.2987 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167 0.1206 0.4038
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.1869 0.6255
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0022 0.0075
Brugia malayi hypothetical protein 0.0243 0.1869 1
Brugia malayi beta-lactamase family protein 0.0037 0.0087 0.0464
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0032 0.0107
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0087 0.0001
Mycobacterium ulcerans beta-lactamase 0.0037 0.0087 0.0047
Schistosoma mansoni serine-rich repeat protein 0.0086 0.051 0.1273
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0087 0.0044
Giardia lamblia PHD finger protein 15 0.003 0.0026 0.5
Toxoplasma gondii ABC1 family protein 0.0037 0.0087 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0032 0.0172
Onchocerca volvulus 0.0031 0.0032 0.0034
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0081 0.0463 0.1155
Brugia malayi Pre-SET motif family protein 0.0214 0.1617 0.8652
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0087 0.0001
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0469 0.3815 0.4776
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0087 0.0044
Onchocerca volvulus 0.0244 0.1872 1
Brugia malayi Bromodomain containing protein 0.003 0.0026 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.1184 1 1
Leishmania major carbonic anhydrase family protein, putative 0.0491 0.4007 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0491 0.4007 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0195 0.1046
Schistosoma mansoni hypothetical protein 0.003 0.0026 0.0065
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0032 0.008
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Schistosoma mansoni hypothetical protein 0.005 0.0195 0.0488
Brugia malayi Pre-SET motif family protein 0.0031 0.0032 0.0172
Mycobacterium ulcerans lipase LipD 0.0037 0.0087 0.0047
Loa Loa (eye worm) carbonic anhydrase 3 0.0118 0.079 0.4227
Brugia malayi PHD-finger family protein 0.003 0.0026 0.0139
Loa Loa (eye worm) hypothetical protein 0.0037 0.0087 0.0464
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.1617 0.8652
Echinococcus multilocularis carbonic anhydrase II 0.0118 0.079 0.2644
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0945 0.7932 1
Brugia malayi MH2 domain containing protein 0.0116 0.0769 0.4114
Leishmania major carbonic anhydrase-like protein 0.0118 0.079 0.1796
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0769 0.4114
Mycobacterium ulcerans carbonic anhydrase 0.0491 0.4007 0.3983
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0087 0.0047
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0197 0.0659
Onchocerca volvulus 0.0037 0.0087 0.033

Activities

Activity type Activity value Assay description Source Reference
Diet (functional) < 57 % In vivo triglyceride lowering activity dosed at 0.10 % of the diet ChEMBL. 6604816
Diet (functional) = 78 % In vivo Triglyceride lowering activity at dose as 0.01 % of the diet ChEMBL. 6604816
Diet (functional) = 89 % In vivo sterol lowering activity dosed at 0.10 % of the diet ChEMBL. 6604816
Diet (functional) = 89 % In vivo Sterol lowering activity at dose as 0.01 % of the diet ChEMBL. 6604816
Diet (functional) = 92 % In vivo triglyceride lowering activity, dosed at 0.03 % of the diet ChEMBL. 6604816
Diet (functional) = 100 % In vivo Sterol lowering activity at dose as 0.03 % of the diet ChEMBL. 6604816
Inhibition (binding) < 72 % In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase (ACAT) ChEMBL. 6604816
Inhibition (binding) < 72 % In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase (ACAT) ChEMBL. 6604816

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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