Detailed information for compound 1543426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.428 | Formula: C20H24N4O6
  • H donors: 2 H acceptors: 3 LogP: 0.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)C1=COCCO1
  • InChi: 1S/C20H24N4O6/c1-28-9-5-8-23(19(26)15-13-29-10-11-30-15)16-17(21)24(20(27)22-18(16)25)12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12,21H2,1H3,(H,22,25,27)
  • InChiKey: WVZDSPCRWUMPIA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0316 0.5965 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0316 0.5965 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0206 0.3843 1
Brugia malayi hypothetical protein 0.0025 0.0356 0.0356
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0045 0.0738 0.0709
Trypanosoma cruzi hypothetical protein, conserved 0.0211 0.3932 1
Loa Loa (eye worm) vab-3 0.001 0.0066 0.0066
Schistosoma mansoni paired box protein pax-6 0.001 0.0066 0.0173
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0356 0.0046
Loa Loa (eye worm) TK/ABL protein kinase 0.0206 0.3843 0.3843
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0045 0.0738 0.0709
Loa Loa (eye worm) hypothetical protein 0.001 0.0066 0.0066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1624 0.4288
Mycobacterium ulcerans acetylornithine aminotransferase 0.0045 0.0738 0.0709
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1624 0.4225
Plasmodium falciparum ornithine aminotransferase 0.0045 0.0738 1
Schistosoma mansoni paired box protein pax-6 0.001 0.0066 0.0173
Loa Loa (eye worm) hypothetical protein 0.001 0.0066 0.0066
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.0738 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0045 0.0738 0.0709
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0045 0.0738 0.0709
Echinococcus multilocularis paired box protein pax 1 0.001 0.0066 0.0171
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0738 0.0709
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0206 0.3843 1
Mycobacterium tuberculosis Probable aminotransferase 0.0316 0.5965 1
Echinococcus granulosus paired box protein pax 6 0.001 0.0066 0.0171
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0316 0.5965 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1624 0.4288
Mycobacterium ulcerans hypothetical protein 0.0316 0.5965 1
Echinococcus granulosus paired box protein pax 1 0.001 0.0066 0.0171
Leishmania major hypothetical protein, conserved 0.0025 0.0356 0.0046
Echinococcus multilocularis paired box protein pax 6 0.001 0.0066 0.0171
Onchocerca volvulus 0.0526 1 1
Brugia malayi vab-3 gene. 0.001 0.0066 0.0066
Echinococcus multilocularis paired box protein pax 6 0.001 0.0066 0.0171
Echinococcus multilocularis citrate lyase subunit beta protein 0.0024 0.0339 0.0883
Brugia malayi 'Paired box' domain containing protein 0.001 0.0066 0.0066
Loa Loa (eye worm) paired box protein 0.001 0.0066 0.0066
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.0738 0.5
Schistosoma mansoni hypothetical protein 0.0011 0.0089 0.0235
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.0738 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1624 0.4225
Brugia malayi hypothetical protein 0.0016 0.0184 0.0184
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0045 0.0738 0.0709
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1624 0.1624
Echinococcus multilocularis paired box protein pax 6 0.001 0.0066 0.0171
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0738 0.0709
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.0738 0.0738
Loa Loa (eye worm) hypothetical protein 0.001 0.0066 0.0066
Schistosoma mansoni paired box protein pax-1-related 0.001 0.0066 0.0173
Brugia malayi 'Paired box' domain containing protein 0.001 0.0066 0.0066
Brugia malayi Tyrosine-protein kinase abl-1 0.0125 0.2279 0.2279
Loa Loa (eye worm) hypothetical protein 0.0078 0.1378 0.1378
Echinococcus multilocularis tyrosine protein kinase Abl 0.0084 0.1491 0.3879
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1624 0.1624
Brugia malayi paired box protein 0.001 0.0066 0.0066
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.0738 0.5
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.001 0.0066 0.0171
Loa Loa (eye worm) pax transcription factor protein 2 0.0526 1 1
Brugia malayi Gooseberry protein 0.001 0.0066 0.0066
Brugia malayi paired box pox-meso protein 0.001 0.0066 0.0066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1624 0.4288
Echinococcus granulosus ornithine aminotransferase 0.0045 0.0738 0.192
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0089 0.0231
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0356 0.0046
Echinococcus multilocularis Aminotransferase class III 0.0045 0.0738 0.192
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0738 0.192
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0316 0.5965 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.0738 0.1949
Loa Loa (eye worm) hypothetical protein 0.001 0.0066 0.0066
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0045 0.0738 0.0709
Schistosoma mansoni tyrosine kinase 0.0203 0.3786 1
Echinococcus granulosus Aminotransferase class III 0.0045 0.0738 0.192
Brugia malayi 'Paired box' domain containing protein 0.001 0.0066 0.0066
Brugia malayi Tyrosine-protein kinase abl-1 0.0084 0.1491 0.1491
Trypanosoma cruzi hypothetical protein, conserved 0.0211 0.3932 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0738 0.192
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1624 0.4225
Mycobacterium ulcerans L-lysine aminotransferase 0.0045 0.0738 0.0709
Schistosoma mansoni paired box protein pax-6 0.001 0.0066 0.0173
Echinococcus granulosus citrate lyase subunit beta protein 0.0024 0.0339 0.0883
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0089 0.0231
Loa Loa (eye worm) hypothetical protein 0.0025 0.0356 0.0356
Trypanosoma brucei hypothetical protein, conserved 0.0211 0.3932 1
Leishmania major hypothetical protein, conserved 0.0211 0.3932 1
Echinococcus granulosus paired box protein pax 6 0.001 0.0066 0.0171
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1624 0.4225

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.