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  

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

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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