Detailed information for compound 1460983
Basic information
Technical information
- Name: Unnamed compound
- MW: 240.257 | Formula: C14H12N2O2
-
H donors: 1
H acceptors: 3
LogP: 1.58
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1c(C)cc(n(c1=O)Cc1ccccc1)O
- InChi: 1S/C14H12N2O2/c1-10-7-13(17)16(14(18)12(10)8-15)9-11-5-3-2-4-6-11/h2-7,17H,9H2,1H3
- InChiKey: YSQOCAKXILHFQX-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 |
|---|---|---|---|
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Starlite/ChEMBL | No references |
| Homo sapiens | Werner syndrome, RecQ helicase-like | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 25.5 % |
| Candida albicans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 358 aa | 22.6 % |
| Candida albicans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 358 aa | 22.6 % |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 26.9 % |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0029 | 0.066 | 0.04 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0012 | 0.0169 | 0.3494 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0172 | 0.4795 | 0.5 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0271 | 0.5 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0025 | 0.0558 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0271 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0169 | 0.4422 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0019 | 0.0383 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0015 | 0.0271 | 0.0271 |
| Echinococcus granulosus | bloom syndrome protein | 0.0029 | 0.066 | 1 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0172 | 0.4795 | 0.5 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.002 | 0.0389 | 0.5 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0172 | 0.4795 | 0.5 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0271 | 0.5 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0029 | 0.066 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0029 | 0.066 | 0.04 |
| Loa Loa (eye worm) | RecQ helicase | 0.0029 | 0.066 | 0.1271 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0353 | 1 | 1 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0353 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.4031 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0169 | 0.4422 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0023 | 0.0484 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0012 | 0.0169 | 0.3494 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0029 | 0.066 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 100 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) | 100 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
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: CHEMBL1327071
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.