Detailed information for compound 1643541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.48 | Formula: C20H31N3O
  • H donors: 0 H acceptors: 1 LogP: 2.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)[C@]1(CC1CN1CCN(CC1)C)c1ccccc1)CC
  • InChi: 1S/C20H31N3O/c1-4-23(5-2)19(24)20(17-9-7-6-8-10-17)15-18(20)16-22-13-11-21(3)12-14-22/h6-10,18H,4-5,11-16H2,1-3H3/t18?,20-/m1/s1
  • InChiKey: LDEXJZVYCMIKOK-ROPPNANJSA-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
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0325 0.3528 0.3523
Loa Loa (eye worm) inositol-1 0.0038 0.0054 0.004
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0325 0.3528 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0116 0.0996 0.1004
Trichomonas vaginalis set domain proteins, putative 0.0274 0.2912 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0116 0.0996 0.2712
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0073 0.0486 0.0729
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0325 0.3528 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0325 0.3528 0.3523
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0159 0.0161
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0116 0.0996 0.2811
Brugia malayi MH2 domain containing protein 0.0132 0.1191 0.1233
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0116 0.0996 0.0955
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0116 0.0996 0.2712
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0159 0.0161
Schistosoma mansoni hypothetical protein 0.0196 0.1969 0.1973
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0116 0.0996 0.2712
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0853 0.9916 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0054 0.0039
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0325 0.3528 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0159 0.0144
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0116 0.0996 0.2712
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0617 0.7065 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0116 0.0996 0.2712
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0073 0.0486 0.0438
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0116 0.0996 0.1588
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.1191 0.1233
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0325 0.3528 0.3518
Chlamydia trachomatis biotin carboxylase 0.0295 0.3167 1
Brugia malayi Pre-SET motif family protein 0.0241 0.251 0.2615
Schistosoma mansoni inositol monophosphatase 0.0038 0.0054 0.0039
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0617 0.7065 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0116 0.0996 0.099
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0116 0.0996 0.1588
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.1191 0.1233
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0116 0.0996 0.0955
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0116 0.0996 0.2811
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0073 0.0486 0.0475
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.251 0.2615
Leishmania major carbamoyl-phosphate synthase, putative 0.0073 0.0486 0.0438
Toxoplasma gondii carbamoylphosphate synthetase 0.0073 0.0486 0.0475
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0325 0.3528 0.3523
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0325 0.3528 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0073 0.0486 0.1244
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0073 0.0486 0.0475
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0116 0.0996 0.2712
Trypanosoma brucei acetyl-CoA carboxylase 0.0853 0.9916 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0325 0.3528 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0073 0.0486 0.0729
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0073 0.0486 0.0668
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0823 0.9555 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0325 0.3528 0.5857
Schistosoma mansoni pyruvate carboxylase 0.0325 0.3528 0.3548
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0116 0.0996 0.1588
Leishmania major carboxylase, putative 0.0325 0.3528 0.3523
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0073 0.0486 0.1244
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0116 0.0996 0.0982
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0853 0.9916 1
Brugia malayi Inositol-1 0.0038 0.0054 0.004
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0325 0.3528 0.5857
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0116 0.0996 0.0955
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0325 0.3528 0.3548
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0853 0.9916 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0159 0.0146
Echinococcus multilocularis geminin 0.0196 0.1969 0.1957
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0159 0.0146
Trypanosoma cruzi acetyl-CoA carboxylase 0.0528 0.5986 1
Schistosoma mansoni hypothetical protein 0.0196 0.1969 0.1973
Toxoplasma gondii pyruvate carboxylase 0.0325 0.3528 0.3548
Onchocerca volvulus 0.0274 0.2912 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0325 0.3528 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0325 0.3528 0.3558
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0116 0.0996 0.2811
Mycobacterium ulcerans pyruvate carboxylase 0.0325 0.3528 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0159 0.0144
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0116 0.0996 0.099
Schistosoma mansoni aspartate carbamoyltransferase 0.0073 0.0486 0.0475
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0116 0.0996 0.2811
Echinococcus granulosus geminin 0.0196 0.1969 0.1986
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0145 0.1357 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0054 0.0038
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0325 0.3528 0.3548
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0325 0.3528 1
Brugia malayi Carboxyl transferase domain containing protein 0.0823 0.9555 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0054 0.0039
Trypanosoma brucei unspecified product 0.0214 0.2182 0.2157
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0159 0.0151
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0145 0.1357 0.5
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0116 0.0996 0.2811
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0159 0.0151
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0054 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0159 0.0146
Schistosoma mansoni acetyl-CoA carboxylase 0.0853 0.9916 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0116 0.0996 0.2712
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0015 0.0015
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0853 0.9916 0.9916
Leishmania major acetyl-CoA carboxylase, putative 0.0853 0.9916 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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