Detailed information for compound 1343943
Basic information
Technical information
- TDR Targets ID: 1343943
- Name: 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a ]pyrimidine
- MW: 318.126 | Formula: C13H8BrN3O2
-
H donors: 0
H acceptors: 2
LogP: 3.61
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1c(nc2n1cccn2)c1ccc2c(c1)OCO2
- InChi: 1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
- InChiKey: KPKOQVHYBPOHMC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(1,3-benzodioxol-5-yl)-3-bromo-imidazo[1,2-a]pyrimidine
- GL-0405
- SMR000336580
- 9W-0205
- MLS000696466
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.5 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.5 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 100 uM | HepG2 CC50 (uM) Cytotoxicity | ChEMBL. | No reference |
| Inhibition (binding) | Compound was evaluated for the inhibition of human FECH at 10uM | MMV_PBOX. | No reference | |
| MIC (functional) | = 0.2 uM | AntiMycobacterium tuberculosis activity 1-week GAST/Fe MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 0.3 uM | AntiMycobacterium tuberculosis activity 2-week GAST/Fe MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 1.56 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 2.3 uM | AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 3.13 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 4.7 uM | AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/glucose/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 37 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 37 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/glucose/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 50 uM | AntiMycobacterium tuberculosis activity day 21 MIC99 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC99 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | = 1.5 uM | AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | = 4.7 uM | GSK_TB: Intracellular minimum inhibitory concentration (MIC) H37Rv assay | ChEMBL. | No reference |
| MIC90 (functional) | = 12.5 uM | AntiMycobacterium tuberculosis activity day 21 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | = 27.78 uM | AntiMycobacterium tuberculosis activity Non-Replicating form: Average MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | = 45.15 uM | AntiMycobacterium tuberculosis activity Replicating form: Average MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | > 50 uM | AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| Potency (functional) | = 2.5119 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | 16.3601 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) | 18.526 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) | 23.0999 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 23.9341 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 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) | 29.0929 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 for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 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 |
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: CHEMBL1489521
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.