Detailed information for compound 187618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.528 | Formula: C26H30N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)OC)CCCC2
  • InChi: 1S/C26H30N2O3/c1-3-4-11-23-27-26(16-7-8-17-26)25(30)28(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24(29)31-2/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3
  • InChiKey: XYYYFJUWDFFJAL-UHFFFAOYSA-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
Rattus norvegicus Type-1B angiotensin II receptor Starlite/ChEMBL References
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Rattus norvegicus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
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 granulosus acetylcholinesterase 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 mansoni family S9 non-peptidase homologue (S09 family) 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 multilocularis 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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
Echinococcus granulosus acetylcholinesterase 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
Echinococcus granulosus allatostatin A receptor Type-1B angiotensin II receptor   359 aa 342 aa 27.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1B angiotensin II receptor   359 aa 300 aa 21.0 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 305 aa 24.9 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 292 aa 24.7 %
Loa Loa (eye worm) hypothetical protein Type-1B angiotensin II receptor   359 aa 329 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Brugia malayi GnHR receptor homolog Type-1B angiotensin II receptor   359 aa 357 aa 20.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Loa Loa (eye worm) hypothetical protein Type-1B angiotensin II receptor   359 aa 308 aa 27.6 %
Loa Loa (eye worm) neuropeptide F receptor Type-1B angiotensin II receptor   359 aa 344 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1B angiotensin II receptor   359 aa 323 aa 25.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1B angiotensin II receptor   359 aa 346 aa 18.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1B angiotensin II receptor   359 aa 366 aa 19.7 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 355 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1B angiotensin II receptor   359 aa 295 aa 27.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1B angiotensin II receptor   359 aa 307 aa 24.1 %
Schistosoma mansoni opsin-like receptor Type-1B angiotensin II receptor   359 aa 299 aa 25.8 %
Echinococcus granulosus neuropeptide receptor Type-1B angiotensin II receptor   359 aa 317 aa 24.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1B angiotensin II receptor   359 aa 365 aa 20.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Type-1B angiotensin II receptor   359 aa 363 aa 23.7 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 386 aa 24.4 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 350 aa 24.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 314 aa 25.2 %
Brugia malayi ORL1-like opioid receptor Type-1B angiotensin II receptor   359 aa 314 aa 20.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Echinococcus multilocularis neuropeptide receptor Type-1B angiotensin II receptor   359 aa 317 aa 24.9 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 309 aa 18.8 %
Echinococcus multilocularis allatostatin A receptor Type-1B angiotensin II receptor   359 aa 342 aa 26.6 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1B angiotensin II receptor   359 aa 307 aa 22.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1B angiotensin II receptor   359 aa 343 aa 23.0 %
Echinococcus granulosus tm gpcr rhodopsin Type-1B angiotensin II receptor   359 aa 300 aa 21.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Type-1B angiotensin II receptor   359 aa 363 aa 23.4 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Type-1B angiotensin II receptor   359 aa 350 aa 23.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1B angiotensin II receptor   359 aa 325 aa 20.9 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1B angiotensin II receptor   359 aa 354 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase 1, putative 0.2057 1 1
Leishmania major histone deacetylase, putative 0.2057 1 1
Brugia malayi Histone deacetylase family protein 0.1522 0.7049 0.7049
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0974 0.4023 0.4023
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2057 1 0.5
Schistosoma mansoni histone deacetylase 0.2057 1 1
Trypanosoma cruzi histone deacetylase, putative 0.1522 0.7049 0.4975
Toxoplasma gondii histone deacetylase HDAC2 0.2057 1 1
Schistosoma mansoni histone deacetylase 4 5 0.1522 0.7049 0.7049
Toxoplasma gondii histone deacetylase HDAC3 0.2057 1 1
Plasmodium vivax histone deacetylase 1, putative 0.2057 1 1
Schistosoma mansoni histone deacetylase hda2 0.0993 0.4127 0.4127
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Echinococcus granulosus histone deacetylase 6 0.1522 0.7049 0.7049
Echinococcus granulosus histone deacetylase 0.1522 0.7049 0.7049
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Trypanosoma brucei histone deacetylase, putative 0.1522 0.7049 0.4975
Loa Loa (eye worm) histone deacetylase 3 0.2057 1 1
Trypanosoma brucei histone deacetylase 1 0.2057 1 1
Plasmodium falciparum histone deacetylase 1 0.2057 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1664 0.7834 0.7834
Schistosoma mansoni histone deacetylase 0.2057 1 1
Loa Loa (eye worm) hypothetical protein 0.2057 1 1
Trypanosoma brucei histone deacetylase 4 0.1522 0.7049 0.4975
Loa Loa (eye worm) hypothetical protein 0.1596 0.7455 0.7455
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1051 0.4447 0.4447
Echinococcus granulosus histone deacetylase 6 0.1522 0.7049 0.7049
Echinococcus multilocularis histone deacetylase 7 0.1522 0.7049 0.7049
Echinococcus multilocularis histone deacetylase 6 0.1522 0.7049 0.7049
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Echinococcus granulosus histone deacetylase 1 0.2057 1 1
Echinococcus multilocularis histone deacetylase 3 0.2057 1 1
Plasmodium vivax histone deacetylase, putative 0.1522 0.7049 0.4975
Giardia lamblia Histone deacetylase 0.2057 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.1522 0.7049 0.7049
Brugia malayi Histone deacetylase family protein 0.1522 0.7049 0.7049
Echinococcus granulosus histone deacetylase 6 0.1638 0.7689 0.7689
Loa Loa (eye worm) histone deacetylase 1 0.2057 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.2057 1 1
Echinococcus multilocularis histone deacetylase 0.1522 0.7049 0.7049
Trypanosoma cruzi histone deacetylase, putative 0.1522 0.7049 0.4975
Echinococcus granulosus histone deacetylase 3 0.2057 1 1
Echinococcus multilocularis histone deacetylase 8 0.0993 0.4127 0.4127
Trypanosoma cruzi histone deacetylase 1, putative 0.2057 1 1
Plasmodium vivax histone deacetylase 2, putative 0.1522 0.7049 0.4975
Echinococcus multilocularis histone deacetylase 1 0.2057 1 1
Leishmania major histone deacetylase, putative 0.2057 1 1
Echinococcus multilocularis histone deacetylase 6 0.1522 0.7049 0.7049
Toxoplasma gondii histone deacetylase HDAC1 0.1522 0.7049 0.4975
Schistosoma mansoni retinoic acid receptor RXR 0.1051 0.4447 0.4447
Brugia malayi nuclear hormone receptor 0.1664 0.7834 0.7834
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2057 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0993 0.4127 0.4127
Schistosoma mansoni histone deacetylase hda2 0.1638 0.7689 0.7689
Loa Loa (eye worm) histone deacetylase 7A 0.1522 0.7049 0.7049
Schistosoma mansoni histone deacetylase 1 2 3 0.0993 0.4127 0.4127
Echinococcus granulosus histone deacetylase 7 0.1522 0.7049 0.7049
Brugia malayi histone deacetylase 11 0.0993 0.4127 0.4127
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.1522 0.7049 0.4975
Loa Loa (eye worm) histone deacetylase 11 0.0993 0.4127 0.4127
Echinococcus granulosus histone deacetylase 8 0.0993 0.4127 0.4127
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2057 1 0.5
Loa Loa (eye worm) histone deacetylase 0.1522 0.7049 0.7049
Entamoeba histolytica histone deacetylase, putative 0.2057 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Trypanosoma brucei histone deacetylase 3 0.1522 0.7049 0.4975
Trichomonas vaginalis histone deacetylase, putative 0.2057 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.1638 0.7689 0.7689
Loa Loa (eye worm) hypothetical protein 0.0645 0.2206 0.2206
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1741 0.8258 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.1566 0.1566
Brugia malayi Histone deacetylase 1 0.2057 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 235.7 nM Inhibition of electric eel AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 235.7 nM Inhibition of electric eel AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 240.6 nM Inhibition of human serum AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 240.6 nM Inhibition of human serum AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 243.2 nM Inhibition of Wistar rat brain AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 243.2 nM Inhibition of Wistar rat brain AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 1800 nM Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane ChEMBL. 8230127
IC50 (binding) = 1800 nM Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane ChEMBL. 8230127
IC50 (functional) > 10000 nM Antagonistic activity through inhibition of A II induced contractions on rabbit aortic strips ChEMBL. 8230127

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

2 literature references were collected for this gene.

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