Detailed information for compound 1108373

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.612 | Formula: C28H37N3O2
  • H donors: 1 H acceptors: 1 LogP: 6.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)CCc1ccccc1)NCC1CCCCC1
  • InChi: 1S/C28H37N3O2/c1-28-16-18-31(17-15-21-9-5-3-6-10-21)26(28)30(2)25-14-13-23(19-24(25)28)33-27(32)29-20-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,19,22,26H,4,7-8,11-12,15-18,20H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
  • InChiKey: OSMWANBXVVPETF-XCZPVHLTSA-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
Mus musculus butyrylcholinesterase Starlite/ChEMBL References
Mus musculus acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 603 aa 548 aa 28.6 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase 614 aa 507 aa 26.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis lamin 0.0029 0.0808 0.0072
Brugia malayi RNA binding protein 0.0068 0.3155 0.3518
Schistosoma mansoni lamin 0.0029 0.0808 0.0072
Echinococcus granulosus carboxylesterase 5A 0.0164 0.8968 0.8885
Loa Loa (eye worm) hypothetical protein 0.0028 0.0776 0.0865
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.3155 0.3518
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.8968 0.8885
Onchocerca volvulus 0.0029 0.0808 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3155 0.2607
Echinococcus multilocularis acetylcholinesterase 0.0164 0.8968 0.8885
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0741 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0741 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0808 0.0901
Loa Loa (eye worm) hypothetical protein 0.0029 0.0808 0.0901
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.8968 0.8885
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0741 0.5
Brugia malayi hypothetical protein 0.0028 0.0741 0.0826
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Echinococcus multilocularis tar DNA binding protein 0.0068 0.3155 0.2607
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.8968 1
Brugia malayi Carboxylesterase family protein 0.0028 0.0741 0.0826
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3155 0.2607
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Brugia malayi Carboxylesterase family protein 0.0028 0.0741 0.0826
Brugia malayi intermediate filament protein 0.0029 0.0808 0.0901
Loa Loa (eye worm) hypothetical protein 0.0164 0.8968 1
Echinococcus multilocularis musashi 0.0029 0.0808 0.0072
Echinococcus granulosus acetylcholinesterase 0.0164 0.8968 0.8885
Echinococcus multilocularis lamin dm0 0.0029 0.0808 0.0072
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0741 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0741 0.5
Echinococcus multilocularis geminin 0.0181 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0741 0.5
Schistosoma mansoni hypothetical protein 0.0181 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.8968 0.8885
Echinococcus granulosus tar DNA binding protein 0.0068 0.3155 0.2607
Loa Loa (eye worm) carboxylesterase 0.0028 0.0741 0.0826
Schistosoma mansoni lamin 0.0029 0.0808 0.0072
Schistosoma mansoni intermediate filament proteins 0.0029 0.0808 0.0072
Loa Loa (eye worm) carboxylesterase 0.0028 0.0741 0.0826
Loa Loa (eye worm) carboxylesterase 0.0164 0.8968 1
Brugia malayi Carboxylesterase family protein 0.0164 0.8968 1
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0808 0.0901
Echinococcus granulosus intermediate filament protein 0.0029 0.0808 0.0072
Loa Loa (eye worm) hypothetical protein 0.0164 0.8968 1
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0808 0.0901
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3155 0.2607
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.3155 0.3518
Brugia malayi Carboxylesterase family protein 0.0164 0.8968 1
Echinococcus granulosus lamin dm0 0.0029 0.0808 0.0072
Brugia malayi Carboxylesterase family protein 0.0028 0.0741 0.0826
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3155 0.2607
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Brugia malayi TAR-binding protein 0.0068 0.3155 0.3518
Loa Loa (eye worm) RNA binding protein 0.0068 0.3155 0.3518
Brugia malayi Carboxylesterase family protein 0.0028 0.0741 0.0826
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3155 0.2607
Echinococcus granulosus lamin 0.0029 0.0808 0.0072
Echinococcus multilocularis acetylcholinesterase 0.0164 0.8968 0.8885
Onchocerca volvulus 0.0029 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0741 0.0826
Schistosoma mansoni hypothetical protein 0.0181 1 1
Loa Loa (eye worm) TAR-binding protein 0.0068 0.3155 0.3518

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 nM Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method ChEMBL. 20137941
IC50 (binding) = 2500 nM Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method ChEMBL. 20137941

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

1 literature reference was collected for this gene.

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