Detailed information for compound 923971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.532 | Formula: C25H22N4O4S
  • H donors: 4 H acceptors: 4 LogP: 3.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NNC(=S)Nc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C25H22N4O4S/c30-15-9-10-16-14(12-23(32)33-21(16)13-15)11-22(31)28-29-25(34)27-24-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)24/h1,3,5,7,9-10,12-13,30H,2,4,6,8,11H2,(H,28,31)(H2,26,27,29,34)
  • InChiKey: LSJUOQUGCKLCKO-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
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase 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
Brugia malayi Carboxylesterase family 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) 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
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
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase 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) hypothetical protein 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 Acetylcholinesterase 1 precursor, putative 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

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 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis semaphorin 5B 0.0107 0.3025 0.3025
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5182 0.631
Echinococcus granulosus exocyst complex component 2 0.0047 0.0733 0.0733
Echinococcus granulosus semaphorin 1A 0.0107 0.3025 0.3025
Echinococcus multilocularis exocyst complex component 2 0.0047 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0047 0.0733 0.0733
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0047 0.0733 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.5182 0.5182
Echinococcus multilocularis transcription factor collier 0.0047 0.0733 0.0733
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0047 0.0733 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.5182 0.5182
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.1211 1
Brugia malayi Plexin repeat family protein 0.0243 0.8213 0.8213
Brugia malayi Carboxylesterase family protein 0.0164 0.5182 0.5182
Echinococcus granulosus transcription factor collier 0.0047 0.0733 0.0733
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0344 0.0344
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0344 0.0344
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0344 0.0344
Loa Loa (eye worm) carboxylesterase 0.0164 0.5182 0.5182
Schistosoma mansoni semaphorin 5-related 0.0107 0.3025 0.3683
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0344 0.0344
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0473 0.0576
Echinococcus multilocularis hypothetical protein 0.0107 0.3025 0.3025
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0473 0.0576
Schistosoma mansoni plexin 0.0136 0.4134 0.5034
Loa Loa (eye worm) hypothetical protein 0.0032 0.016 0.016
Schistosoma mansoni hypothetical protein 0.0047 0.0733 0.0893
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0047 0.0733 1
Schistosoma mansoni hypothetical protein 0.0107 0.3025 0.3683
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0252 0.3441
Loa Loa (eye worm) hypothetical protein 0.0164 0.5182 0.5182
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0107 0.3025 0.3025
Loa Loa (eye worm) hypothetical protein 0.0047 0.0733 0.0733
Onchocerca volvulus 0.0243 0.8213 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5182 0.5182
Brugia malayi IPT/TIG domain containing protein 0.0047 0.0733 0.0733
Schistosoma mansoni fibrocystin l 0.0047 0.0733 0.0893
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5182 0.5182
Echinococcus granulosus acetylcholinesterase 0.0164 0.5182 0.5182
Brugia malayi Sema domain containing protein 0.0107 0.3025 0.3025
Echinococcus granulosus semaphorin 5B 0.0107 0.3025 0.3025
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0047 0.0733 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Entamoeba histolytica tyrosin kinase, putative 0.0059 0.1211 1
Brugia malayi hypothetical protein 0.0107 0.3025 0.3025
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5182 0.5182
Loa Loa (eye worm) hypothetical protein 0.0243 0.8213 0.8213
Loa Loa (eye worm) plexin A 0.029 1 1
Brugia malayi DNA-binding protein LAG-1 0.0047 0.0733 0.0733
Echinococcus granulosus plexin a4 0.029 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0107 0.3025 0.3025
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Echinococcus multilocularis plexin a4 0.029 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0733 1
Schistosoma mansoni hypothetical protein 0.0107 0.3025 0.3683
Schistosoma mansoni plexin 0.0243 0.8213 1
Schistosoma mansoni hypothetical protein 0.0047 0.0733 0.0893
Loa Loa (eye worm) hypothetical protein 0.0136 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Schistosoma mansoni hypothetical protein 0.0136 0.4134 0.5034
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0047 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0733 0.0733
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5182 0.5182
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0252 0.3441
Brugia malayi Probable exocyst complex component Sec5 0.0047 0.0733 0.0733
Brugia malayi Carboxylesterase family protein 0.0164 0.5182 0.5182
Brugia malayi Sema domain containing protein 0.0107 0.3025 0.3025
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5182 0.5182
Loa Loa (eye worm) hypothetical protein 0.0107 0.3025 0.3025
Loa Loa (eye worm) sema domain-containing protein 0.0107 0.3025 0.3025
Onchocerca volvulus 0.0107 0.3025 0.3683

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.42 uM Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method ChEMBL. 25089370
IC50 (binding) = 8.17 uM Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method ChEMBL. 25089370
Ki (binding) = 1.94 uM Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot ChEMBL. 25089370
Ki (binding) = 92.8 uM Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot ChEMBL. 25089370

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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