Detailed information for compound 1570047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.467 | Formula: C22H28N2O7
  • H donors: 1 H acceptors: 5 LogP: 2.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)COC(=O)[C@@H](N1C(=O)C2C(C1=O)CCCC2)C
  • InChi: 1S/C22H28N2O7/c1-5-30-22(29)17-11(2)18(23-12(17)3)16(25)10-31-21(28)13(4)24-19(26)14-8-6-7-9-15(14)20(24)27/h13-15,23H,5-10H2,1-4H3/t13-,14?,15?/m0/s1
  • InChiKey: HOMOELKBCAUBPK-NFOMZHRRSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1526 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.0929 0.568 0.5989
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0929 0.568 0.5989
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1526 1 1
Schistosoma mansoni dihydrofolate reductase 0.1455 0.9484 1
Trichomonas vaginalis conserved hypothetical protein 0.0442 0.2163 1
Echinococcus granulosus dihydrofolate reductase 0.1455 0.9484 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.0027 0.0028
Brugia malayi dihydrofolate reductase family protein 0.1455 0.9484 1
Chlamydia trachomatis dihydrofolate reductase 0.1455 0.9484 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6046 0.0962
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1455 0.9484 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1526 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.1455 0.9484 1
Loa Loa (eye worm) dihydrofolate reductase 0.1455 0.9484 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1526 1 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.0027 0.0028
Mycobacterium tuberculosis Hypothetical protein 0.0442 0.2163 0.2281
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1526 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0929 0.568 0.5989
Brugia malayi Dihydrofolate reductase 0.1455 0.9484 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1132 0.5
Onchocerca volvulus 0.0929 0.568 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1132 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1455 0.9484 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.1132 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.0027 0.0028
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1455 0.9484 1
Brugia malayi thymidylate synthase 0.0929 0.568 0.4805
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.1132 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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.