Detailed information for compound 1313943
Basic information
Technical information
- TDR Targets ID: 1313943
- Name: (5-bromofuran-2-yl)-[2-(pyridin-3-ylmethylsul fanyl)-4,5-dihydroimidazol-1-yl]methanone
- MW: 366.233 | Formula: C14H12BrN3O2S
-
H donors: 0
H acceptors: 2
LogP: 2.64
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(o1)C(=O)N1CCN=C1SCc1cccnc1
- InChi: 1S/C14H12BrN3O2S/c15-12-4-3-11(20-12)13(19)18-7-6-17-14(18)21-9-10-2-1-5-16-8-10/h1-5,8H,6-7,9H2
- InChiKey: JJKPITCXQMAOAC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (5-bromo-2-furyl)-[2-(3-pyridylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
- (5-bromo-2-furyl)-[2-(3-pyridylmethylthio)-4,5-dihydroimidazol-1-yl]methanone
- ZINC04061202
- MLS000117110
- SMR000094064
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | 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 % |
| Echinococcus granulosus | pyruvate kinase | pyruvate kinase, muscle | 605 aa | 521 aa | 34.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | cytochrome P450, putative | 0.0062 | 0.0088 | 1 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.0042 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0042 | 0.0026 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.0042 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0062 | 0.0088 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.0042 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0042 | 0.0026 |
| Giardia lamblia | Ceramide glucosyltransferase | 0.2128 | 0.4509 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0062 | 0.0088 | 0.0072 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0042 | 0.0026 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.0042 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0062 | 0.0088 | 0.0046 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.0016 | 0.5 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0062 | 0.0088 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.0042 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0042 | 0.0026 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.0042 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0044 | 0.005 | 0.0034 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.0042 | 0.0042 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0062 | 0.0088 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.0024 | 0.0024 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.0042 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.0042 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.0062 | 0.0088 | 1 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.0042 | 0.0093 |
| Brugia malayi | Cytochrome P450 family protein | 0.0062 | 0.0088 | 0.0046 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0062 | 0.0088 | 0.0072 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0062 | 0.0088 | 0.0072 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.7943 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 125.8925 uM | PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | 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: CHEMBL1459913
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.