Detailed information for compound 1131522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.435 | Formula: C22H23N3O6
  • H donors: 2 H acceptors: 3 LogP: 3.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCC(=O)NNC(=O)c1ccccc1OCc1c(C)noc1C
  • InChi: 1S/C22H23N3O6/c1-14-19(15(2)31-25-14)12-30-20-7-5-4-6-18(20)22(27)24-23-21(26)13-29-17-10-8-16(28-3)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)
  • InChiKey: RKMUUEFOWFBGHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.1267 0.3273
Trypanosoma brucei cyclophilin a 0.0071 0.297 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.1267 0.5
Toxoplasma gondii exonuclease III APE 0.0039 0.1267 0.3273
Echinococcus multilocularis expressed protein 0.0071 0.297 0.1951
Toxoplasma gondii cyclophilin precursor 0.0071 0.297 1
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase A, ppia, putative 0.0071 0.297 1
Brugia malayi hypothetical protein 0.0023 0.0437 0.1473
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0071 0.297 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1627 0.0413
Plasmodium vivax cyclophilin, putative 0.0071 0.297 1
Leishmania major cyclophilin 4, putative 0.0071 0.297 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.1267 0.3273
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.1267 0.3273
Schistosoma mansoni cyclophilin 0.0071 0.297 0.1951
Trypanosoma cruzi 21 kDa cyclophilin, putative 0.0071 0.297 1
Loa Loa (eye worm) cyclophilin Ovcyp-2 0.0071 0.297 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.1267 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.1267 0.3273
Trypanosoma cruzi cyclophilin, putative 0.0071 0.297 1
Leishmania major cyclophilin a 0.0071 0.297 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1627 0.0413
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1627 0.0413
Leishmania major cyclophilin 11, putative 0.0071 0.297 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.1267 0.3273
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1627 0.0413
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1627 0.4697
Onchocerca volvulus 0.0071 0.297 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.1267 0.5
Toxoplasma gondii cyclophilin 1, putative 0.0071 0.297 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.1267 0.3273
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.1267 0.4264
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0071 0.297 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei cyclophilin, putative 0.0071 0.297 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0071 0.297 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1627 0.5478
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-2, Bmcyp-2 0.0071 0.297 1
Echinococcus granulosus expressed protein 0.0071 0.297 0.1951
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1627 0.0413
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.1267 0.5
Trypanosoma cruzi cyclophilin type peptidyl-prolyl cis-trans isomerase 0.0071 0.297 1
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-3, Bmcyp-3 0.0071 0.297 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.1267 0.5
Trypanosoma cruzi rotamase, putative 0.0071 0.297 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.1267 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1627 0.0413
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0071 0.297 1
Plasmodium vivax unspecified product 0.0071 0.297 1
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-2 0.0071 0.297 1
Onchocerca volvulus 0.0071 0.297 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1627 0.0413
Echinococcus multilocularis geminin 0.0205 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.1267 0.3273

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4611 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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.

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