Detailed information for compound 1879719
Basic information
Technical information
- Name: Unnamed compound
- MW: 470.291 | Formula: C22H17BrFN3O3
-
H donors: 3
H acceptors: 3
LogP: 4.88
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(c(c1)C(=O)N/N=C(/c1cccc(c1)NC(=O)c1ccccc1F)\C)O
- InChi: 1S/C22H17BrFN3O3/c1-13(26-27-22(30)18-12-15(23)9-10-20(18)28)14-5-4-6-16(11-14)25-21(29)17-7-2-3-8-19(17)24/h2-12,28H,1H3,(H,25,29)(H,27,30)/b26-13+
- InChiKey: ZSVJHZBBJZICQN-LGJNPRDNSA-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 |
|---|---|---|---|
| Streptococcus pyogenes serotype M1 | Streptokinase A | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | 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 % |
| Trypanosoma brucei | TFIIF-stimulated CTD phosphatase, putative | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | 260 aa | 263 aa | 27.0 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 1 | 1 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 1 | 1 |
| Echinococcus multilocularis | transcription factor btf3 | 0.0042 | 1 | 1 |
| Trypanosoma brucei | transcription factor BTF3, putative | 0.0042 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0864 | 0.0864 |
| Toxoplasma gondii | NAC domain-containing protein | 0.0042 | 1 | 1 |
| Giardia lamblia | Nuclear LIM interactor-interacting factor 1 | 0.0015 | 0.0926 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0015 | 0.0864 | 0.0864 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Entamoeba histolytica | hypothetical protein | 0.0042 | 1 | 1 |
| Echinococcus granulosus | Carboxy terminal domain RNA polymerase II | 0.0015 | 0.0926 | 0.0926 |
| Schistosoma mansoni | nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) | 0.0015 | 0.0926 | 0.0926 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Echinococcus granulosus | CTD small phosphatase protein like | 0.0015 | 0.0926 | 0.0926 |
| Plasmodium vivax | basic transcription factor 3b, putative | 0.0042 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 1 | 1 |
| Schistosoma mansoni | nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) | 0.0015 | 0.0926 | 0.0926 |
| Echinococcus multilocularis | Carboxy terminal domain RNA polymerase II | 0.0015 | 0.0926 | 0.0926 |
| Echinococcus granulosus | transcription factor btf3 | 0.0042 | 1 | 1 |
| Loa Loa (eye worm) | ICD-1 protein | 0.0042 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0926 | 0.0926 |
| Echinococcus multilocularis | 0.0015 | 0.0926 | 0.0926 | |
| Plasmodium falciparum | basic transcription factor 3b, putative | 0.0042 | 1 | 1 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 1 | 1 |
| Leishmania major | basic transcription factor 3a, putative | 0.0042 | 1 | 1 |
| Schistosoma mansoni | transcription factor btf3 | 0.0042 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Entamoeba histolytica | transcription factor BTF3, putative | 0.0042 | 1 | 1 |
| Brugia malayi | Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 | 0.0015 | 0.0926 | 0.0926 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 2.869 um | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (functional) | > 150 um | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] | ChEMBL. | No reference |
| IC50 (functional) | = 2.936 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 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) | 23.0999 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 30.1313 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) | 31.6228 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 125.8925 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | 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: CHEMBL3199856
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.