Detailed information for compound 1874092
Basic information
Technical information
- Name: Unnamed compound
- MW: 289.641 | Formula: C11H7ClF3N3O
-
H donors: 2
H acceptors: 2
LogP: 3.04
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)/N=C/c1c(O)[nH]nc1C(F)(F)F
- InChi: 1S/C11H7ClF3N3O/c12-6-1-3-7(4-2-6)16-5-8-9(11(13,14)15)17-18-10(8)19/h1-5H,(H2,17,18,19)/b16-5+
- InChiKey: GKVMRXYGMNYRSV-FZSIALSZSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | RecQ helicase-like | 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 |
|---|---|---|---|---|---|
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0381 | 0.00000000841 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 1 | 0.5 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0381 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 1 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 1 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 1 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 0.5 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 1 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0381 | 0.0381 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 1 | 0.5 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0381 | 0.5 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 2.238721139 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 28.18382931 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | = 0.1413 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 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) | 112.2018 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: CHEMBL3190650
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.