Detailed information for compound 1985630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 656.769 | Formula: C40H40N4O5
  • H donors: 1 H acceptors: 3 LogP: 6.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCn1c(cc(c1C)C(=O)N(c1ccc(cc1)O)c1ccccc1)c1cc2OCOc2cc1C(=O)N1Cc2ccccc2C[C@H]1C)C
  • InChi: 1S/C40H40N4O5/c1-26-20-28-10-8-9-11-29(28)24-43(26)39(46)35-23-38-37(48-25-49-38)22-34(35)36-21-33(27(2)42(36)19-18-41(3)4)40(47)44(30-12-6-5-7-13-30)31-14-16-32(45)17-15-31/h5-17,21-23,26,45H,18-20,24-25H2,1-4H3/t26-/m1/s1
  • InChiKey: KADNHVXFTHHVMI-AREMUKBSSA-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 B-cell CLL/lymphoma 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0128 0.0128
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1702 1 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.0067 0.0327 0.0327
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0013 0.0011 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0128 0.0128
Brugia malayi Dihydrofolate reductase 0.1702 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Schistosoma mansoni apoptosis regulator bax 0.0067 0.0327 0.0327
Schistosoma mansoni dihydrofolate reductase 0.1702 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1702 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1702 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0033 0.0128 0.0128
Brugia malayi hypothetical protein 0.0019 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0019 0.0045 0.0045
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.4872 0.4872
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Echinococcus multilocularis aryl hydrocarbon receptor 0.0019 0.0045 0.0045
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0651 0.3782 1
Schistosoma mansoni hypothetical protein 0.0067 0.0327 0.0327
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0033 0.0128 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0033 0.0128 0.0128
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.4872 0.4872
Loa Loa (eye worm) hypothetical protein 0.0025 0.0078 0.0078
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0033 0.0128 0.0128
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0651 0.3782 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1702 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0019 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0067 0.0327 0.0327
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0651 0.3782 1
Brugia malayi latrophilin 2 splice variant baaae 0.0025 0.0078 0.0078
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0013 0.0011 0.0011
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0651 0.3782 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0033 0.0128 0.0128
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0067 0.0327 0.0327
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0036 0.0146 0.0146
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0651 0.3782 1
Brugia malayi hypothetical protein 0.0013 0.0011 0.0011
Onchocerca volvulus 0.0019 0.0045 1
Echinococcus granulosus dihydrofolate reductase 0.1702 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.0078 0.0078
Echinococcus granulosus aryl hydrocarbon receptor 0.0019 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0067 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Brugia malayi Calcitonin receptor-like protein seb-1 0.0036 0.0146 0.0146
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0013 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0067 0.0327 0.0327
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0036 0.0146 0.0146
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0651 0.3782 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0067 0.0327 0.0327
Loa Loa (eye worm) dihydrofolate reductase 0.1702 1 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0067 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0036 0.0146 0.0146
Brugia malayi hypothetical protein 0.0013 0.0011 0.0011
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0067 0.0327 0.0327
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0033 0.0128 0.0128
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0013 0.0011 0.0011
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0033 0.0128 0.0128
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1702 1 0.5
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0013 0.0011 0.0011

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.6 nM BindingDB_Patents: Fluorescence Polarisation Assay. The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10-8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10-8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured. 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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