Detailed information for compound 1879821
Basic information
Technical information
- TDR Targets ID: 1879821
- Name: 5-bromo-N-[4-[N-(furan-2-carbonylamino)-C-met hylcarbonimidoyl]phenyl]furan-2-carboxamide
- MW: 416.225 | Formula: C18H14BrN3O4
-
H donors: 2
H acceptors: 2
LogP: 3.71
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(o1)C(=O)Nc1ccc(cc1)/C(=N\NC(=O)c1ccco1)/C
- InChi: 1S/C18H14BrN3O4/c1-11(21-22-18(24)14-3-2-10-25-14)12-4-6-13(7-5-12)20-17(23)15-8-9-16(19)26-15/h2-10H,1H3,(H,20,23)(H,22,24)/b21-11-
- InChiKey: ODEZXCVIJIFXTD-NHDPSOOVSA-N
Network
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Synonyms
- 5-bromo-N-[4-[N-(furan-2-carbonylamino)-C-methyl-carbonimidoyl]phenyl]furan-2-carboxamide
- 5-bromo-N-[4-[(1Z)-1-[(2-furyl-oxomethyl)hydrazono]ethyl]phenyl]-2-furancarboxamide
- 5-bromo-N-[4-[N-(furan-2-carbonylamino)-C-methyl-carbonimidoyl]phenyl]-2-furamide
- 5-bromo-N-[4-[N-(furan-2-ylcarbonylamino)-C-methyl-carbonimidoyl]phenyl]furan-2-carboxamide
- AK-968/40642452
- IVK/9139215
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | breast cancer 1, early onset | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | Niemann-Pick disease, type C1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Plasmodium falciparum | ras-related protein Rab-5B | RAB9A, member RAS oncogene family | 201 aa | 165 aa | 30.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | ribonucleoside-diphosphate reductase alpha subunit | 0.2025 | 1 | 1 |
| Echinococcus granulosus | ribonucleoside diphosphate reductase large | 0.2025 | 1 | 1 |
| Toxoplasma gondii | ribonucleoside-diphosphate reductase large chain | 0.2025 | 1 | 1 |
| Chlamydia trachomatis | ribonucleoside-diphosphate reductase subunit alpha | 0.2025 | 1 | 1 |
| Mycobacterium tuberculosis | Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) | 0.1754 | 0.8627 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0062 | 0.0067 | 0.0058 |
| Trypanosoma cruzi | ribonucleoside-diphosphate reductase large chain, putative | 0.2025 | 1 | 1 |
| Mycobacterium leprae | RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) | 0.1754 | 0.8627 | 1 |
| Wolbachia endosymbiont of Brugia malayi | ribonucleotide-diphosphate reductase subunit alpha | 0.1754 | 0.8627 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.0138 | 0.0129 |
| Loa Loa (eye worm) | hypothetical protein | 0.0119 | 0.0353 | 0.0344 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.0138 | 0.0129 |
| Treponema pallidum | ribonucleotide-diphosphate reductase subunit alpha | 0.2025 | 1 | 1 |
| Echinococcus multilocularis | ribonucleoside diphosphate reductase subunit | 0.0074 | 0.0125 | 0.0116 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.017 | 0.0611 | 0.0602 |
| Brugia malayi | ribonucleotide reductase 2 | 0.0074 | 0.0125 | 0.0116 |
| Leishmania major | ribonucleoside-diphosphate reductase large chain, putative | 0.2025 | 1 | 1 |
| Schistosoma mansoni | ribonucleoside-diphosphate reductase small chain | 0.0074 | 0.0125 | 0.0125 |
| Trypanosoma cruzi | ribonucleoside-diphosphate reductase large chain, putative | 0.0538 | 0.2474 | 0.2379 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0138 | 0.0138 |
| Echinococcus multilocularis | expressed conserved protein | 0.0112 | 0.0316 | 0.0307 |
| Plasmodium falciparum | ribonucleoside-diphosphate reductase large subunit, putative | 0.2025 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0138 | 0.0138 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0138 | 0.0138 |
| Plasmodium vivax | ribonucleoside-diphosphate reductase large chain, putative | 0.2025 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.0138 | 0.0129 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0121 | 0.0362 | 0.0362 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.017 | 0.0611 | 0.0602 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.0138 | 0.0129 |
| Entamoeba histolytica | Niemann-Pick C1 protein, putative | 0.0119 | 0.0353 | 0.5 |
| Mycobacterium tuberculosis | Probable transcriptional regulatory protein NrdR | 0.0271 | 0.1124 | 0.1175 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.0138 | 0.0129 |
| Chlamydia trachomatis | transcriptional repressor NrdR | 0.0271 | 0.1124 | 0.1011 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0138 | 0.0138 |
| Echinococcus granulosus | expressed conserved protein | 0.0112 | 0.0316 | 0.0307 |
| Loa Loa (eye worm) | ribonucleotide reductase M2 B | 0.0074 | 0.0125 | 0.0116 |
| Brugia malayi | Niemann-Pick C1 protein precursor | 0.0119 | 0.0353 | 0.0344 |
| Loa Loa (eye worm) | ribonucleoside-diphosphate reductase large subunit | 0.2025 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.0138 | 0.0129 |
| Mycobacterium tuberculosis | Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) | 0.0631 | 0.2942 | 0.3313 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.0138 | 0.0129 |
| Trichomonas vaginalis | ribonucleoside-diphosphate reductase alpha chain, putative | 0.1754 | 0.8627 | 1 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0058 | 0.0046 | 0.0037 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0119 | 0.0353 | 0.0344 |
| Echinococcus multilocularis | ribonucleoside diphosphate reductase large | 0.2025 | 1 | 1 |
| Mycobacterium ulcerans | ribonucleotide-diphosphate reductase subunit alpha | 0.1754 | 0.8627 | 1 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0119 | 0.0353 | 0.0344 |
| Schistosoma mansoni | patched 1 | 0.0051 | 0.0009 | 0.0009 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.0138 | 0.0129 |
| Trypanosoma brucei | ribonucleoside-diphosphate reductase large chain | 0.2025 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0138 | 0.0138 |
| Echinococcus granulosus | ribonucleoside diphosphate reductase subunit | 0.0074 | 0.0125 | 0.0116 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.4654 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) | 1.4125 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1.7783 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5878 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 21.3313 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 25.929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 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: CHEMBL3207526
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.