Detailed information for compound 1849991
Basic information
Technical information
- Name: Unnamed compound
- MW: 549.706 | Formula: C34H39N5O2
-
H donors: 4
H acceptors: 3
LogP: 7.36
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(CCNC(=O)c1ccccc1Nc1cccc(c1C)C)NCCCNc1c2CCCCc2nc2c1cccc2
- InChi: 1S/C34H39N5O2/c1-23-11-9-18-28(24(23)2)38-31-17-8-5-14-27(31)34(41)37-22-19-32(40)35-20-10-21-36-33-25-12-3-6-15-29(25)39-30-16-7-4-13-26(30)33/h3,5-6,8-9,11-12,14-15,17-18,38H,4,7,10,13,16,19-22H2,1-2H3,(H,35,40)(H,36,39)(H,37,41)
- InChiKey: MBKDKHIIZHYJTK-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 |
|---|---|---|---|
| Torpedo californica | Acetylcholinesterase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 586 aa | 509 aa | 24.8 % |
| Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 586 aa | 571 aa | 25.0 % |
| Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 586 aa | 592 aa | 28.0 % |
| Drosophila melanogaster | CG10175 gene product from transcript CG10175-RE | Acetylcholinesterase | 586 aa | 535 aa | 31.4 % |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | Acetylcholinesterase | 586 aa | 602 aa | 24.4 % |
| Echinococcus multilocularis | BC026374 protein (S09 family) | Acetylcholinesterase | 586 aa | 643 aa | 32.2 % |
| Schistosoma mansoni | gliotactin | Acetylcholinesterase | 586 aa | 474 aa | 31.6 % |
| Echinococcus granulosus | neuroligin | Acetylcholinesterase | 586 aa | 493 aa | 21.5 % |
| Onchocerca volvulus | Molybdopterin synthase catalytic subunit homolog | Acetylcholinesterase | 586 aa | 588 aa | 28.1 % |
| Onchocerca volvulus | Acetylcholinesterase | 586 aa | 612 aa | 25.5 % | |
| Onchocerca volvulus | Carnitine O-palmitoyltransferase 2, mitochondrial homolog | Acetylcholinesterase | 586 aa | 552 aa | 37.7 % |
| Echinococcus granulosus | BC026374 protein S09 family | Acetylcholinesterase | 586 aa | 648 aa | 32.6 % |
| Onchocerca volvulus | Putative nuclear protein | Acetylcholinesterase | 586 aa | 551 aa | 40.7 % |
| Schistosoma japonicum | ko:K01050 cholinesterase [EC3.1.1.8], putative | Acetylcholinesterase | 586 aa | 577 aa | 33.6 % |
| Onchocerca volvulus | Acetylcholinesterase | 586 aa | 564 aa | 29.4 % | |
| Onchocerca volvulus | Acetylcholinesterase | 586 aa | 562 aa | 25.1 % | |
| Echinococcus multilocularis | neuroligin | Acetylcholinesterase | 586 aa | 487 aa | 23.0 % |
| Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 586 aa | 480 aa | 24.6 % |
| Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 586 aa | 546 aa | 29.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0364 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | Mastin | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0364 | 1 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.0364 | 1 | 1 |
| Echinococcus granulosus | enteropeptidase | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | transmembrane protease serine 3 | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | enteropeptidase | 0.0364 | 1 | 1 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | Peptidase S1 S6, chymotrypsin Hap | 0.0364 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 | |
| Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 | |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Echinococcus granulosus | transmembrane protease serine 3 | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | trypsin family protein | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Brugia malayi | Trypsin-like protease protein 5 | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0364 | 1 | 1 |
| Echinococcus multilocularis | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0364 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0364 | 1 | 1 |
| Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.0364 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0364 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0364 | 1 | 1 |
| Onchocerca volvulus | 0.0364 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 7.92 nM | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2 | ChEMBL. | No reference |
| IC50 (binding) | = 3800 nM | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method | ChEMBL. | No reference |
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.
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
- ChEMBL: CHEMBL3221271
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.