Detailed information for compound 1336178
Basic information
Technical information
- Name: Unnamed compound
- MW: 400.405 | Formula: C23H17FN4O2
-
H donors: 2
H acceptors: 4
LogP: 3.11
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccccc1C1c2c(n[nH]c2C(=O)N1Cc1cccnc1)c1ccccc1O
- InChi: 1S/C23H17FN4O2/c24-17-9-3-1-7-15(17)22-19-20(16-8-2-4-10-18(16)29)26-27-21(19)23(30)28(22)13-14-6-5-11-25-12-14/h1-12,22,29H,13H2,(H,26,27)
- InChiKey: QCAAUUIORYXERK-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 |
|---|---|---|---|
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.019 | 1 | 1 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Trypanosoma brucei | pteridine reductase 1 | 0.0013 | 0 | 0.5 |
| Leishmania major | pteridine reductase 1 | 0.0013 | 0 | 0.5 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0013 | 0 | 0.5 |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.0013 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0013 | 0 | 0.5 |
| Leishmania major | oxidoreductase-like protein | 0.0013 | 0 | 0.5 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0013 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0013 | 0 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.019 | 1 | 1 |
| Schistosoma mansoni | dihydropteridine reductase | 0.0013 | 0 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.019 | 1 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0013 | 0 | 0.5 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.0013 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.019 | 1 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0013 | 0 | 0.5 |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0013 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0013 | 0 | 0.5 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.0013 | 0 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.019 | 1 | 1 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.0013 | 0 | 0.5 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.019 | 1 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.019 | 1 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.019 | 1 | 1 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.0013 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0013 | 0 | 0.5 |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.0013 | 0 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.122 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) | = 5.6234 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) | 10 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1437793
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.