Detailed information for compound 1359813

Basic information

Technical information
  • TDR Targets ID: 1359813
  • Name: NCGC00162746-01
  • MW: 437.445 | Formula: C23H23N3O6
  • H donors: 1 H acceptors: 3 LogP: 1.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCN1c2ccccc2[C@]23[C@@H]1C(=C(N=C3N[C@@H](C2)C(=O)OC)C(=O)OC)C(=O)OC
  • InChi: 1S/C23H23N3O6/c1-5-6-11-26-15-10-8-7-9-13(15)23-12-14(19(27)30-2)24-22(23)25-17(21(29)32-4)16(18(23)26)20(28)31-3/h7-10,14,18H,11-12H2,1-4H3,(H,24,25)/t14-,18-,23-/m0/s1
  • InChiKey: YWDQHUUPEMUKJY-IGMHASDESA-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

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0095 0.4076
Brugia malayi Bromodomain containing protein 0.0046 0.0107 0.0086
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0925 0.3874 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.0236 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0046 0.0107 0.0107
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0925 0.3874 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0925 0.3874 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0049 0.0119 0.0119
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0021 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0021 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.0925 0.3874 1
Schistosoma mansoni hypothetical protein 0.0025 0.0015 0.0242
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0218 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0275 0.0275
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0025 0.0739
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0218 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0025 0.0739
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.2353 1 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0025 0.0679
Loa Loa (eye worm) hypothetical protein 0.0052 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.2353 1 1
Brugia malayi PHD-finger family protein 0.003 0.0038 0.0017
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0095 0.4076
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0021 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.0297 0.0277
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0021 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1259 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

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

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.