Detailed information for compound 1041872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.979 | Formula: C25H32ClNO3
  • H donors: 0 H acceptors: 1 LogP: 5.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)CCc1ccccc1.Cl
  • InChi: 1S/C25H31NO3.ClH/c1-28-23-16-20-15-21(25(27)22(20)17-24(23)29-2)14-19-9-12-26(13-10-19)11-8-18-6-4-3-5-7-18;/h3-7,16-17,19,21H,8-15H2,1-2H3;1H
  • InChiKey: ROGVEDCTZCOLGD-UHFFFAOYSA-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 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
Echinococcus multilocularis carboxylesterase 5A 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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus 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) 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
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
Loa Loa (eye worm) carboxylesterase 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
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
Mycobacterium leprae PROBABLE HYDROLASE 0.0634 0.3533 1
Loa Loa (eye worm) hypothetical protein 0.052 0.286 0.432
Giardia lamblia Pyruvate kinase 0.0038 0 0.5
Brugia malayi Hemopexin family protein 0.057 0.3152 0.5052
Loa Loa (eye worm) hypothetical protein 0.052 0.286 0.432
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0166 0.047
Loa Loa (eye worm) carboxylesterase 0.0082 0.0258 0.039
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0 0.5
Loa Loa (eye worm) matrixin family protein 0.1154 0.662 1
Mycobacterium ulcerans hydrolase 0.0634 0.3533 1
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0 0.5
Onchocerca volvulus Matrilysin homolog 0.1154 0.662 1
Brugia malayi Matrixin family protein 0.109 0.624 1
Plasmodium falciparum pyruvate kinase 0.0038 0 0.5
Plasmodium vivax pyruvate kinase, putative 0.0038 0 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1724 1 1
Echinococcus granulosus acetylcholinesterase 0.0082 0.0258 0.0258
Brugia malayi Carboxylesterase family protein 0.0082 0.0258 0.0414
Brugia malayi Matrixin family protein 0.052 0.286 0.4583
Brugia malayi Carboxylesterase family protein 0.0082 0.0258 0.0414
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.1154 0.662 1
Echinococcus granulosus acetylcholinesterase 0.0082 0.0258 0.0258
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0166 1
Brugia malayi Matrixin family protein 0.052 0.286 0.4583
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0166 0.0526
Onchocerca volvulus 0.052 0.286 0.432
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0258 0.0258
Loa Loa (eye worm) matrixin family protein 0.109 0.624 0.9425
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0166 0.047
Echinococcus granulosus carboxylesterase 5A 0.0082 0.0258 0.0258
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0166 0.047
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0634 0.3533 0.5662
Brugia malayi Matrixin family protein 0.052 0.286 0.4583
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0258 0.0819
Onchocerca volvulus Matrilysin homolog 0.052 0.286 0.432
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0166 0.0526
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0082 0.0258 0.039
Loa Loa (eye worm) hypothetical protein 0.0634 0.3533 0.5336
Loa Loa (eye worm) hypothetical protein 0.052 0.286 0.432
Trypanosoma brucei pyruvate kinase 1 0.0038 0 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.052 0.286 0.9073
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0166 0.047
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0258 0.039
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0166 1
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0258 0.0258
Schistosoma mansoni hypothetical protein 0.057 0.3152 1
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.0258 0.0258
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0166 0.0166
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0 0.5
Chlamydia trachomatis pyruvate kinase 0.0038 0 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.052 0.286 0.432
Loa Loa (eye worm) hypothetical protein 0.0082 0.0258 0.039
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0634 0.3533 1
Brugia malayi Matrixin family protein 0.052 0.286 0.4583
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0212 0.1032 0.3273
Onchocerca volvulus 0.057 0.3152 0.4762
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 180 nM Inhibitory activity against acetylcholinesterase ChEMBL. 7490731

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.

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