Detailed information for compound 1845923
Basic information
Technical information
- Name: Unnamed compound
- MW: 393.237 | Formula: C19H13BrN4O
-
H donors: 1
H acceptors: 3
LogP: 3.83
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1nccc(n1)c1cn(c2c1cc(Br)cc2)C(=O)c1ccccc1
- InChi: 1S/C19H13BrN4O/c20-13-6-7-17-14(10-13)15(16-8-9-22-19(21)23-16)11-24(17)18(25)12-4-2-1-3-5-12/h1-11H,(H2,21,22,23)
- InChiKey: GJCBPZBQMNLFPA-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A | Starlite/ChEMBL | 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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Antimicrobial activity against Candida albicans by NCCLS method | ChEMBL. | No reference | |
| Activity (ADMET) | = 65.1 % | Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 30 uM after 24 hrs by MTT assay relative to control | ChEMBL. | 26048785 |
| IC50 (functional) | = 5.128 | Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC assessed as parasite growth inhibition measured as LDH activity after 72 hrs by plate reader analysis | ChEMBL. | 26005918 |
| IC50 (binding) | = 0.83 uM | Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP | ChEMBL. | 26048785 |
| IC50 (functional) | = 3.98 uM | Antimicrobial activity against Plasmodium falciparum W2 after 72 hrs by LDH activity assay | ChEMBL. | No reference |
| IC50 (functional) | = 7.45 uM | Antimicrobial activity against Plasmodium falciparum D6 after 72 hrs by LDH activity assay | ChEMBL. | No reference |
| IC50 (functional) | = 24.3 uM | Antimicrobial activity against Cryptococcus neoformans by NCCLS method | ChEMBL. | No reference |
| IC50 (ADMET) | > 64 uM | Cytotoxicity against human HepG2 cells after 48 hrs by Neutral Red assay | ChEMBL. | No reference |
| IC50 (functional) | = 105.3 uM | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar Blue assay | ChEMBL. | No reference |
| Inhibition (binding) | = 40.7 % | Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate at 0.5 uM after 30 mins by P81 membrane assay in presence of [33P]-g-ATP relative to control | ChEMBL. | 26048785 |
| MBC (functional) | Antimicrobial activity against Cryptococcus neoformans by NCCLS method | ChEMBL. | No reference | |
| MIC (functional) | Antimicrobial activity against Cryptococcus neoformans by NCCLS method | ChEMBL. | No reference | |
| MIC90 (functional) | = 162.8 uM | Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as parasite growth inhibition after 7 days by broth microdilution assay | ChEMBL. | 26005918 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 26005918 |
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: CHEMBL3133768
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.