Detailed information for compound 1339251
Basic information
Technical information
- TDR Targets ID: 1339251
- Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)meth yl]-3-(2-fluorophenyl)-1-(3-morpholin-4-ylpro pyl)urea
- MW: 498.547 | Formula: C26H31FN4O5
-
H donors: 2
H acceptors: 3
LogP: 2.91
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc2cc(CN(C(=O)Nc3ccccc3F)CCCN3CCOCC3)c(nc2cc1OC)O
- InChi: 1S/C26H31FN4O5/c1-34-23-15-18-14-19(25(32)28-22(18)16-24(23)35-2)17-31(9-5-8-30-10-12-36-13-11-30)26(33)29-21-7-4-3-6-20(21)27/h3-4,6-7,14-16H,5,8-13,17H2,1-2H3,(H,28,32)(H,29,33)
- InChiKey: DHGCREYINBVWTH-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-morpholinopropyl)urea
- 3-(2-fluorophenyl)-1-[(2-keto-6,7-dimethoxy-1H-quinolin-3-yl)methyl]-1-(3-morpholinopropyl)urea
- ASN 05113741
- MLS000856592
- SMR000274949
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 0.5 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.8593 | 0.5 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.8593 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9606 | 0.9606 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.8593 | 0.8593 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 0.5 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 0.5 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.8593 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Brugia malayi | hypothetical protein | 0.002 | 0.1458 | 0.1458 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.8593 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.8593 | 0.5 |
| Brugia malayi | hypothetical protein | 0.003 | 0.8593 | 0.8593 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.8593 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.8593 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.8593 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.1995 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.3359 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.4147 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1483813
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.