Detailed information for compound 1876824
Basic information
Technical information
- Name: Unnamed compound
- MW: 307.343 | Formula: C19H17NO3
-
H donors: 1
H acceptors: 2
LogP: 4.07
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1cccc(c1/N=C/c1c(O)oc2c(c1=O)cccc2)C
- InChi: 1S/C19H17NO3/c1-3-13-8-6-7-12(2)17(13)20-11-15-18(21)14-9-4-5-10-16(14)23-19(15)22/h4-11,22H,3H2,1-2H3/b20-11+
- InChiKey: OGSVYHGZKRZBED-RGVLZGJSSA-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 | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4963 | 0.4963 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4963 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.0689 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4963 | 0.4963 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2503 | 0.5043 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.2503 | 0.5043 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.2503 | 0.5043 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.0689 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2503 | 0.2503 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.0689 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4963 | 0.4963 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.0689 | 0.1388 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4963 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4963 | 0.4963 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4963 | 0.4963 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.1388 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4963 | 0.4963 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2503 | 0.5043 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 10.3225 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 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) | 13.1154 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) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | 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) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 37.933 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
| 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 |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL3197650
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.