Detailed information for compound 1584616
Basic information
Technical information
- TDR Targets ID: 1584616
- Name: 1-(1-adamantyl)-3-(furan-2-ylmethyl)urea
- MW: 274.358 | Formula: C16H22N2O2
-
H donors: 2
H acceptors: 1
LogP: 2.64
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCc1ccco1
- InChi: 1S/C16H22N2O2/c19-15(17-10-14-2-1-3-20-14)18-16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2,(H2,17,18,19)
- InChiKey: PVLMCWNVTQFSDP-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-(1-adamantyl)-3-(2-furylmethyl)urea
- MLS000108089
- SMR000104052
- ZINC04547130
- STK000748
- Oprea1_445702
- Oprea1_261815
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0182 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0182 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0182 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0271 | 0.1203 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.2087 | 1 | 1 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0271 | 0.1203 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0089 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0089 | 0.4919 |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | 0.2087 | 1 | 1 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0271 | 0.1203 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0 | 0.5 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Plasmodium vivax | beta-ketoacyl-acyl carrier protein synthase III precursor, putative | 0.2087 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0271 | 0.1203 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0089 | 0.4919 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.2087 | 1 | 1 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | beta-ketoacyl synthase-like protein | 0.2087 | 1 | 1 |
| Mycobacterium tuberculosis | 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) | 0.2087 | 1 | 1 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0271 | 0.1203 | 1 |
| Wolbachia endosymbiont of Brugia malayi | 3-oxoacyl-ACP synthase | 0.2087 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0182 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.2818 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.7157 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1897142
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.