Detailed information for compound 1878428
Basic information
Technical information
- Name: Unnamed compound
- MW: 295.359 | Formula: C16H13N3OS
-
H donors: 0
H acceptors: 2
LogP: 3.15
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CN1/C(=N\c2ccccc2)/S/C(=C/c2ccncc2)/C1=O
- InChi: 1S/C16H13N3OS/c1-19-15(20)14(11-12-7-9-17-10-8-12)21-16(19)18-13-5-3-2-4-6-13/h2-11H,1H3/b14-11+,18-16+
- InChiKey: PGENWZYYRAFGOG-UUTLJITPSA-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 |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.0068 | 1 | 1 |
| Trypanosoma brucei | aurora B kinase | 0.0068 | 1 | 0.5 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3215 | 0.2984 |
| Echinococcus multilocularis | serine:threonine protein kinase 12 B | 0.0068 | 1 | 1 |
| Schistosoma mansoni | protein kinase | 0.0068 | 1 | 1 |
| Loa Loa (eye worm) | AUR protein kinase | 0.0068 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3215 | 0.3215 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0068 | 1 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase 12 B | 0.0068 | 1 | 1 |
| Entamoeba histolytica | serine/threonine- protein kinase 6 , putative | 0.0068 | 1 | 0.5 |
| Brugia malayi | serine/threonine kinase 12 | 0.0068 | 1 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3215 | 0.3215 |
| Brugia malayi | serine/threonine-protein kinase 6 | 0.0068 | 1 | 1 |
| Loa Loa (eye worm) | AUR protein kinase | 0.0068 | 1 | 1 |
| Echinococcus granulosus | aurora kinase A | 0.0068 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3215 | 0.3215 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3215 | 0.3215 |
| Giardia lamblia | Aurora kinase | 0.0068 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3215 | 0.3215 |
| Toxoplasma gondii | aurora kinase | 0.0068 | 1 | 0.5 |
| Leishmania major | protein kinase, putative | 0.0068 | 1 | 0.5 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0068 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3215 | 0.5 | |
| Entamoeba histolytica | protein kinase, putative | 0.0068 | 1 | 0.5 |
| Plasmodium vivax | serine/threonine protein kinase 6, putative | 0.0068 | 1 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3215 | 0.3215 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3215 | 0.3215 |
| Echinococcus multilocularis | aurora kinase A | 0.0068 | 1 | 1 |
| Plasmodium falciparum | serine/threonine protein kinase, putative | 0.0068 | 1 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.0068 | 1 | 0.5 |
| Entamoeba histolytica | protein kinase , putative | 0.0068 | 1 | 0.5 |
| Entamoeba histolytica | serine/threonine- protein kinase 6, putative | 0.0068 | 1 | 0.5 |
| Entamoeba histolytica | serine/threonine protein kinase 6, putative | 0.0068 | 1 | 0.5 |
| Trypanosoma cruzi | aurora B kinase, putative | 0.0068 | 1 | 0.5 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.033 | 0.033 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3215 | 0.2984 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0068 | 1 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0068 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3101 | 0.3101 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3215 | 0.3215 |
| Onchocerca volvulus | 0.0033 | 0.3215 | 0.5 | |
| Trichomonas vaginalis | AGC family protein kinase | 0.0068 | 1 | 0.5 |
| Loa Loa (eye worm) | AUR protein kinase | 0.0068 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3215 | 0.3215 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.2589 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 |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | 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) | 18.526 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) | 22.3872 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 | ||
| Homo sapiens | 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: CHEMBL3198907
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.