Detailed information for compound 1857537
Basic information
Technical information
- Name: Unnamed compound
- MW: 416.353 | Formula: C20H15F3N4O3
-
H donors: 1
H acceptors: 2
LogP: 3.76
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1cnn(c1C(F)(F)F)c1ccccc1)N/N=C(\c1ccc2c(c1)OCO2)/C
- InChi: 1S/C20H15F3N4O3/c1-12(13-7-8-16-17(9-13)30-11-29-16)25-26-19(28)15-10-24-27(18(15)20(21,22)23)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,26,28)/b25-12-
- InChiKey: MMUDLTUOFSXKNR-ROTLSHHCSA-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 |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.22 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.6517 | 0.6517 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 0.6517 | 1 | |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.6517 | 1 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.1124 | 0.1725 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.6517 | 0.6517 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.22 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.6517 | 1 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.22 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6517 | 0.6517 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6517 | 0.6517 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.22 | 0.5 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.22 | 0.5 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Echinococcus granulosus | lamin | 0.0033 | 0.6517 | 0.6517 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1678 | 0.2574 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.6517 | 0.6517 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.6517 | 0.6517 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.22 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.6517 | 0.6517 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0933 | 0.1432 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.1678 | 0.1678 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.6517 | 0.6517 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.22 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.6327 | 0.9707 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.22 | 0.5 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.1124 | 0.1124 |
| Onchocerca volvulus | 0.0033 | 0.6517 | 1 | |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.22 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.6517 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.6517 | 0.6517 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.22 | 0.3376 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.1124 | 0.1124 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.22 | 0.22 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.6517 | 0.6517 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.22 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0933 | 0.1432 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.22 | 0.22 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.2 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) | = 10 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 12.9953 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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 (binding) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | 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 |
| Potency (functional) | 100 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL3195057
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.