Detailed information for compound 1606844
Basic information
Technical information
- Name: Unnamed compound
- MW: 244.272 | Formula: C11H8N4OS
-
H donors: 1
H acceptors: 3
LogP: 0.91
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=O)c1nc2ccnn2c(c1)c1cccs1
- InChi: 1S/C11H8N4OS/c12-11(16)7-6-8(9-2-1-5-17-9)15-10(14-7)3-4-13-15/h1-6H,(H2,12,16)
- InChiKey: DOHPSTCWWHHDGL-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 | mitogen-activated protein kinase kinase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | leukocyte receptor tyrosine kinase | Starlite/ChEMBL | No references |
| Homo sapiens | casein kinase 1, alpha 1 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 8 | Starlite/ChEMBL | No references |
| Homo sapiens | CDC-like kinase 4 | Starlite/ChEMBL | No references |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase kinase 1 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Protein kinase domain containing protein | casein kinase 1, alpha 1 | 365 aa | 307 aa | 24.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Treponema pallidum | deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) | 0.1035 | 1 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0182 | 0.1346 | 0.1346 |
| Brugia malayi | Stress-activated protein kinase jnk-1 | 0.0281 | 0.2356 | 0.2356 |
| Entamoeba histolytica | hypothetical protein | 0.1035 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0281 | 0.2356 | 0.2356 |
| Chlamydia trachomatis | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.1035 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0076 | 0.0274 | 0.2035 |
| Mycobacterium tuberculosis | Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) | 0.0359 | 0.3149 | 0.5 |
| Mycobacterium leprae | PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) | 0.0359 | 0.3149 | 0.5 |
| Trypanosoma brucei | CMGC/DYRK protein kinase, putative | 0.0111 | 0.0626 | 0.4653 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0111 | 0.0626 | 0.0626 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0076 | 0.0274 | 0.2035 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0076 | 0.0274 | 0.2035 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.0592 | 0.0592 |
| Loa Loa (eye worm) | TK/ALK protein kinase | 0.0335 | 0.2903 | 0.2903 |
| Echinococcus granulosus | dual specificity mitogen activated protein | 0.0182 | 0.1346 | 0.1346 |
| Echinococcus multilocularis | 0.0072 | 0.024 | 0.024 | |
| Mycobacterium ulcerans | deoxycytidine triphosphate deaminase | 0.0359 | 0.3149 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0182 | 0.1346 | 0.1346 |
| Echinococcus granulosus | dUTP pyrophosphatase | 0.1035 | 1 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.1035 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0111 | 0.0626 | 0.0626 |
| Trypanosoma cruzi | mitogen-activated protein kinase kinase 5 | 0.0182 | 0.1346 | 1 |
| Echinococcus multilocularis | dual specificity | 0.0111 | 0.0626 | 0.0626 |
| Leishmania major | protein kinase, putative | 0.0076 | 0.0274 | 0.2035 |
| Leishmania major | protein kinase, putative | 0.0076 | 0.0274 | 0.2035 |
| Wolbachia endosymbiont of Brugia malayi | dUTPase | 0.1035 | 1 | 1 |
| Plasmodium vivax | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.1035 | 1 | 1 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0076 | 0.0274 | 0.2035 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0076 | 0.0274 | 0.0274 |
| Entamoeba histolytica | deoxycytidine triphosphate deaminase, putative | 0.0359 | 0.3149 | 0.3149 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, putative | 0.0359 | 0.3149 | 0.3149 |
| Echinococcus granulosus | dual specificity | 0.0111 | 0.0626 | 0.0626 |
| Toxoplasma gondii | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.1035 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0076 | 0.0274 | 0.0274 |
| Entamoeba histolytica | hypothetical protein | 0.0676 | 0.6356 | 0.6356 |
| Schistosoma mansoni | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.1035 | 1 | 1 |
| Mycobacterium ulcerans | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0359 | 0.3149 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.0111 | 0.0626 | 0.0626 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.1035 | 1 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.1035 | 1 | 1 |
| Leishmania major | serine/threonine-protein kinase, putative,protein kinase, putative | 0.0111 | 0.0626 | 0.4653 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0076 | 0.0274 | 0.0274 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.1035 | 1 | 1 |
| Onchocerca volvulus | 0.0049 | 0 | 0.5 | |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0111 | 0.0626 | 0.4653 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0111 | 0.0626 | 0.4653 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0076 | 0.0274 | 0.0274 |
| Loa Loa (eye worm) | STE/STE7/MEK1 protein kinase | 0.0182 | 0.1346 | 0.1346 |
| Loa Loa (eye worm) | dUTP diphosphatase | 0.1035 | 1 | 1 |
| Trichomonas vaginalis | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.1035 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0076 | 0.0274 | 0.0274 |
| Echinococcus multilocularis | c Jun NH2 terminal kinase | 0.0281 | 0.2356 | 0.2356 |
| Giardia lamblia | Kinase, STE STE20 | 0.0182 | 0.1346 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0333 | 0.2885 | 0.2885 |
| Entamoeba histolytica | hypothetical protein | 0.0676 | 0.6356 | 0.6356 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0076 | 0.0274 | 0.2035 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.0592 | 0.0592 |
| Brugia malayi | Dual specificity mitogen-activated protein kinase kinase mek-2 | 0.0182 | 0.1346 | 0.1346 |
| Echinococcus multilocularis | dual specificity mitogen activated protein | 0.0182 | 0.1346 | 0.1346 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0076 | 0.0274 | 0.2035 |
| Echinococcus granulosus | c-Jun N-terminal kinases | 0.0281 | 0.2356 | 0.2356 |
| Plasmodium falciparum | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.1035 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0072 | 0.024 | 0.024 |
| Brugia malayi | Protein kinase domain containing protein | 0.0111 | 0.0626 | 0.0626 |
| Echinococcus multilocularis | dUTP pyrophosphatase | 0.1035 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0111 | 0.0626 | 0.0626 |
| Leishmania major | mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 | 0.0182 | 0.1346 | 1 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0076 | 0.0274 | 0.0274 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 0.024 | 0.024 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0076 | 0.0274 | 0.2035 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0076 | 0.0274 | 0.0274 |
| Trichomonas vaginalis | STE family protein kinase | 0.0182 | 0.1346 | 0.1346 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0076 | 0.0274 | 0.0274 |
| Entamoeba histolytica | hypothetical protein | 0.0359 | 0.3149 | 0.3149 |
| Trypanosoma brucei | mitogen-activated protein kinase kinase 5 | 0.0182 | 0.1346 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.1035 | 1 | 1 |
| Schistosoma mansoni | protein kinase | 0.0182 | 0.1346 | 0.1346 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.1035 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/JNK protein kinase | 0.0281 | 0.2356 | 0.2356 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.1035 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0335 | 0.2904 | 0.2904 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0111 | 0.0626 | 0.0626 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0076 | 0.0274 | 0.0274 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0076 | 0.0274 | 0.0274 |
| Entamoeba histolytica | hypothetical protein | 0.0111 | 0.0626 | 0.0626 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (functional) | = 4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A | ChEMBL. | No reference |
| Ki (functional) | > 4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R | ChEMBL. | No reference |
| Ki (functional) | = 4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1 | ChEMBL. | No reference |
| Ki (functional) | = 4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14 | ChEMBL. | No reference |
| Ki (functional) | = 4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1 | ChEMBL. | No reference |
| Ki (functional) | = 4.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK | ChEMBL. | No reference |
| Ki (functional) | = 4.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2 | ChEMBL. | No reference |
| Ki (functional) | > 4.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A | ChEMBL. | No reference |
| Ki (functional) | > 4.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB | ChEMBL. | No reference |
| Ki (functional) | = 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3 | ChEMBL. | No reference |
| Ki (functional) | = 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR | ChEMBL. | No reference |
| Ki (functional) | = 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6 | ChEMBL. | No reference |
| Ki (functional) | = 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1 | ChEMBL. | No reference |
| Ki (functional) | = 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1 | ChEMBL. | No reference |
| Ki (functional) | > 4.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9 | ChEMBL. | No reference |
| Ki (functional) | = 4.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET | ChEMBL. | No reference |
| Ki (functional) | = 4.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5 | ChEMBL. | No reference |
| Ki (functional) | = 4.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA | ChEMBL. | No reference |
| Ki (functional) | = 4.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D | ChEMBL. | No reference |
| Ki (functional) | = 4.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ | ChEMBL. | No reference |
| Ki (functional) | = 4.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A | ChEMBL. | No reference |
| Ki (functional) | = 4.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9 | ChEMBL. | No reference |
| Ki (functional) | = 4.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B | ChEMBL. | No reference |
| Ki (functional) | = 4.5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3 | ChEMBL. | No reference |
| Ki (functional) | = 4.7 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B | ChEMBL. | No reference |
| Ki (functional) | = 4.8 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK | ChEMBL. | No reference |
| Ki (functional) | = 5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2 | ChEMBL. | No reference |
| Ki (functional) | = 5.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8 | ChEMBL. | No reference |
| Ki (functional) | = 5.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1 | ChEMBL. | No reference |
| Ki (functional) | = 5.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1 | ChEMBL. | No reference |
| Ki (functional) | = 5.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4 | 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: CHEMBL1987815
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.