Detailed information for compound 1788712
Basic information
Technical information
- Name: Unnamed compound
- MW: 588.738 | Formula: C37H40N4O3
-
H donors: 1
H acceptors: 2
LogP: 6.53
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: O=c1cc(oc2c1ccc(c2)OCCCN1CCN(CC1)CCNc1c2CCCCc2nc2c1cccc2)c1ccccc1
- InChi: 1S/C37H40N4O3/c42-34-26-35(27-9-2-1-3-10-27)44-36-25-28(15-16-31(34)36)43-24-8-18-40-20-22-41(23-21-40)19-17-38-37-29-11-4-6-13-32(29)39-33-14-7-5-12-30(33)37/h1-4,6,9-11,13,15-16,25-26H,5,7-8,12,14,17-24H2,(H,38,39)
- InChiKey: PDCBHYYTMYMYBE-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 |
|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | Starlite/ChEMBL | References |
| Homo sapiens | amyloid beta (A4) precursor protein | Starlite/ChEMBL | References |
| Equus caballus | Cholinesterase | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Onchocerca volvulus | Cholinesterase | 574 aa | 578 aa | 25.3 % | |
| Onchocerca volvulus | Acetylcholinesterase | 633 aa | 648 aa | 25.3 % | |
| Echinococcus multilocularis | neuroligin | Acetylcholinesterase | 633 aa | 507 aa | 23.9 % |
| Onchocerca volvulus | Carnitine O-palmitoyltransferase 2, mitochondrial homolog | Cholinesterase | 574 aa | 554 aa | 36.1 % |
| Brugia malayi | Carboxylesterase family protein | Cholinesterase | 574 aa | 538 aa | 31.4 % |
| Onchocerca volvulus | Cholinesterase | 574 aa | 551 aa | 29.9 % | |
| Onchocerca volvulus | Galectin homolog | Cholinesterase | 574 aa | 531 aa | 39.7 % |
| Echinococcus granulosus | BC026374 protein S09 family | Acetylcholinesterase | 633 aa | 690 aa | 31.7 % |
| Drosophila melanogaster | CG10175 gene product from transcript CG10175-RE | Acetylcholinesterase | 633 aa | 549 aa | 30.4 % |
| Echinococcus multilocularis | BC026374 protein (S09 family) | Acetylcholinesterase | 633 aa | 690 aa | 32.3 % |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | Acetylcholinesterase | 633 aa | 622 aa | 24.9 % |
| Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 633 aa | 597 aa | 25.1 % |
| Schistosoma japonicum | ko:K01050 cholinesterase [EC3.1.1.8], putative | Cholinesterase | 574 aa | 577 aa | 36.9 % |
| Onchocerca volvulus | Putative nuclear protein | Cholinesterase | 574 aa | 572 aa | 40.9 % |
| Echinococcus granulosus | neuroligin | Cholinesterase | 574 aa | 492 aa | 24.4 % |
| Schistosoma mansoni | gliotactin | Cholinesterase | 574 aa | 587 aa | 27.9 % |
| Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 633 aa | 517 aa | 25.1 % |
| Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 633 aa | 620 aa | 28.4 % |
| Onchocerca volvulus | Molybdopterin synthase catalytic subunit homolog | Acetylcholinesterase | 633 aa | 576 aa | 28.8 % |
| Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 633 aa | 576 aa | 23.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | AGC/GRK/GRK protein kinase | 0.0575 | 0.8863 | 0.8863 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 0.1398 | 0.1398 |
| Loa Loa (eye worm) | G protein-coupled receptor kinase 1 | 0.0575 | 0.8863 | 0.8863 |
| Brugia malayi | Probable G protein-coupled receptor kinase F19C6.1, putative | 0.0575 | 0.8863 | 0.8658 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.1528 | 0.1528 |
| Loa Loa (eye worm) | carboxylesterase | 0.0164 | 0.1528 | 0.1528 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0638 | 1 | 1 |
| Echinococcus multilocularis | G protein coupled receptor kinase 6 | 0.0575 | 0.8863 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0164 | 0.1528 | 0.1528 |
| Echinococcus granulosus | [G-protein-coupledreceptor] kinase | 0.0575 | 0.8863 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 0.3802 | 0.3802 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.1528 | 0.1528 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0164 | 0.1528 | 0.0576 |
| Brugia malayi | Amyloid A4 extracellular domain containing protein | 0.0369 | 0.52 | 0.4334 |
| Loa Loa (eye worm) | AGC/GRK/GRK protein kinase | 0.0638 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 311 nM | Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method | ChEMBL. | 24095756 |
| IC50 (binding) | = 624 nM | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method | ChEMBL. | 24095756 |
| IC50 (binding) | = 13.7 uM | Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay | ChEMBL. | 24095756 |
| Inhibition (binding) | = 59.1 % | Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation at 20 uM after 48 hrs by thioflavin T fluorescence assay relative to control | ChEMBL. | 24095756 |
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: CHEMBL2436694
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.