Detailed information for compound 939477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.545 | Formula: C22H37N3O7
  • H donors: 3 H acceptors: 6 LogP: -0.51 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.O=C(OC(C)(C)C)NCCCCCC(=O)N(CC#CCN1CCCC1)C
  • InChi: 1S/C20H35N3O3.C2H2O4/c1-20(2,3)26-19(25)21-13-7-5-6-12-18(24)22(4)14-8-9-15-23-16-10-11-17-23;3-1(4)2(5)6/h5-7,10-17H2,1-4H3,(H,21,25);(H,3,4)(H,5,6)
  • InChiKey: YBCMKMUYQYPEIG-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
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0001
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0089 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0312 0.0857 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0011 0.0114
Brugia malayi hypothetical protein 0.0312 0.0857 0.0857
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0312 0.0857 1
Schistosoma mansoni hypothetical protein 0.0312 0.0857 0.0857
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0011 0.0329
Echinococcus granulosus methyltransferase protein 5 0.0312 0.0857 0.0857
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0069 1
Trypanosoma brucei trypanothione reductase 0.0047 0.0089 0.1032
Leishmania major trypanothione reductase 0.0047 0.0089 0.1032
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0312 0.0857 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0011 0.0011
Schistosoma mansoni protein arginine n-methyltransferase 0.3471 1 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0312 0.0857 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0011 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.0379 0.0379
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.0262 0.8837
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.0379 0.0379
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.0262 0.8837
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.3471 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0011 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0088 0.0088
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0011 0.0114
Trypanosoma brucei unspecified product 0.002 0.0011 0.0114
Toxoplasma gondii bicoid-interacting protein BIN3 0.0312 0.0857 0.0856
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0312 0.0857 1
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0312 0.0857 0.0856
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.3471 1 1
Loa Loa (eye worm) Carm1-pending protein 0.3471 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0089 0.2985
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0011 0.0114
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0011 0.0114
Giardia lamblia DINP protein human, muc B family 0.002 0.0011 0.1439
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.0379 0.0379
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0088 0.0088
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0079 0.0913
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0001 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.0262 0.8837
Echinococcus multilocularis dna polymerase eta 0.002 0.0011 0.0011
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0079 0.0078
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Echinococcus granulosus protein arginine N methyltransferase 7 0.0312 0.0857 0.0857
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0011 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Plasmodium falciparum glutathione reductase 0.0047 0.0089 1
Echinococcus granulosus histone arginine methyltransferase CARMER 0.3471 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.0297 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0088 0.0088
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.0262 0.8837
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0312 0.0857 0.0857
Loa Loa (eye worm) hypothetical protein 0.0312 0.0857 0.0857
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0088 0.0088
Mycobacterium tuberculosis Probable reductase 0.0107 0.0262 0.8837
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0088 0.0088
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0312 0.0857 0.0857
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.0262 0.8837
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0312 0.0857 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0088 0.0088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0088 0.0088
Brugia malayi glutathione reductase 0.0047 0.0089 0.0089
Plasmodium falciparum thioredoxin reductase 0.0047 0.0089 1
Treponema pallidum NADH oxidase 0.0016 0.0001 0.5
Onchocerca volvulus 0.3159 0.9097 1
Loa Loa (eye worm) acetyltransferase 0.0147 0.0379 0.0379
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0011 0.0329
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0011 0.0114
Brugia malayi Thioredoxin reductase 0.0047 0.0089 0.0089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0088 0.0088
Toxoplasma gondii thioredoxin reductase 0.0047 0.0089 0.0088
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0312 0.0857 1
Leishmania major DNA polymerase eta, putative 0.002 0.0011 0.0114
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0011 0.0011
Brugia malayi Protein arginine N-methyltransferase 0.0312 0.0857 0.0857
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0089 0.0089
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0069 0.7666
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0011 0.0011
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0011 0.0114
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0079 0.8845
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.0297 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0088 0.0088
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0001 0.0001
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0079 0.0913
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0011 0.0114
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.0367 0.0367
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Plasmodium vivax glutathione reductase, putative 0.0047 0.0089 1
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0312 0.0857 1
Echinococcus granulosus dna polymerase eta 0.002 0.0011 0.0011
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0312 0.0857 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0089 0.0089
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0079 0.0079
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0011 0.0011
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0011 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0011 0.0114
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0312 0.0857 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0089 0.0089
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0312 0.0857 1
Echinococcus granulosus dna polymerase kappa 0.002 0.0011 0.0011
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0312 0.0857 1
Leishmania major DNA polymerase kappa, putative 0.002 0.0011 0.0114
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0312 0.0857 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0011 0.0011
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0001 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0079 0.0078
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0089 0.0089
Schistosoma mansoni DNA polymerase eta 0.002 0.0011 0.0011
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0001 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.0297 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0011 0.0011
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0089 0.1032
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0069 0.0685
Entamoeba histolytica hypothetical protein 0.0312 0.0857 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0011 0.0011
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0001
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0312 0.0857 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0011 0.0011
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0011 0.0114
Leishmania major arginine N-methyltransferase, type I 0.0312 0.0857 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0001
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0011 0.0114
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.0297 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0011 0.0114
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0011 0.0114

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 1 % Percent inhibitionagainst muscarinic acetylcholine receptor M4 from NG108-15 cell line ChEMBL. 2153827
Activity (binding) < 1 % Percent increase in [3H]-myo-inositol at muscarinic acetylcholine receptor M3 from SK-N-SH human neuroblastoma cells ChEMBL. 2153827
Affinity (binding) = 31.9 % Binding affinity at muscarinic acetylcholine receptor M4 from NG108-15 cell line in presence of [3H]-NMS ChEMBL. 2153827
Affinity (binding) = 39.1 % Percent binding affinity at muscarinic acetylcholine receptor M3 from SK-N-SH human neuroblastoma cells in presence of [3H]-NMS ChEMBL. 2153827

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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