Detailed information for compound 1929776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.412 | Formula: C21H33Cl2N3O2
  • H donors: 2 H acceptors: 1 LogP: 3.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)CC1CCNCC1)Cl.Cl
  • InChi: 1S/C21H32ClN3O2.ClH/c1-27-21-13-19(23)18(22)12-17(21)20(26)3-2-15-6-10-25(11-7-15)14-16-4-8-24-9-5-16;/h12-13,15-16,24H,2-11,14,23H2,1H3;1H
  • InChiKey: KFXKIQZDPPRKCY-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
Cavia porcellus Serotonin 4 (5-HT4) receptor 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
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
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
Loa Loa (eye worm) carboxylesterase 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 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 361 aa 24.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Serotonin 4 (5-HT4) receptor   388 aa 374 aa 18.7 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 321 aa 24.0 %
Echinococcus granulosus allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 359 aa 25.3 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.7 %
Echinococcus granulosus somatostatin receptor Serotonin 4 (5-HT4) receptor   388 aa 375 aa 21.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 4 (5-HT4) receptor   388 aa 385 aa 31.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 326 aa 27.3 %
Echinococcus multilocularis dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 352 aa 28.4 %
Echinococcus granulosus dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Loa Loa (eye worm) follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 345 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Serotonin 4 (5-HT4) receptor   388 aa 332 aa 23.5 %
Brugia malayi follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 319 aa 24.5 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 4 (5-HT4) receptor   388 aa 363 aa 35.3 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 315 aa 19.7 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 367 aa 30.8 %
Brugia malayi GnHR receptor homolog Serotonin 4 (5-HT4) receptor   388 aa 358 aa 20.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 20.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.6 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 4 (5-HT4) receptor   388 aa 404 aa 17.6 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Schistosoma japonicum FMRFamide receptor, putative Serotonin 4 (5-HT4) receptor   388 aa 351 aa 19.9 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 357 aa 22.1 %
Echinococcus multilocularis allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 327 aa 26.3 %
Echinococcus multilocularis neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.0 %
Echinococcus granulosus neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 21.1 %
Echinococcus granulosus orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.3561 0.6601 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.5352 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0 0.5
Brugia malayi Carboxylesterase family protein 0.0082 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0082 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.5352 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0082 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.5352 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0082 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0082 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0082 0 0.5
Brugia malayi Carboxylesterase family protein 0.0082 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.5352 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.5352 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0082 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.5352 1 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.5352 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0082 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20 % Agonist activity at HA-tagged 5-HT4R (unknown origin) expressed in COS7 cells assessed as cAMP accumulation by HTRF assay ChEMBL. 25793650
IC50 (binding) = 118 nM Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method ChEMBL. 25793650
Inhibition (binding) = 26 % Inhibition of equine serum BuChE at 10 uM pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method ChEMBL. 25793650
Inhibition (binding) = 30 % Inhibition of propidium iodide binding to peripheral anionic site of electric eel AChE at 10 uM incubated for 6 hrs by propidium competition assay ChEMBL. 25793650
Inhibition (binding) = 69 % Displacement of [3H]GR113808 from human 5-HT4R at 10 nM by radioligand binding assay ChEMBL. 25793650
Inhibition (binding) = 100 % Displacement of [3H]GR113808 from human 5-HT4R at 1 uM by radioligand binding assay ChEMBL. 25793650
Ki (binding) = 2.5 nM Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay ChEMBL. 25793650

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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