Detailed information for compound 173321
Basic information
Technical information
- TDR Targets ID: 173321
- Name: 8-(difluoromethoxy)-6-fluoro-4-oxo-1-propan-2 -yl-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoli ne-3-carboxylic acid
- MW: 477.436 | Formula: C22H22F3N5O4
-
H donors: 1
H acceptors: 5
LogP: 4.13
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: FC(Oc1c(N2CCN(CC2)c2ncccn2)c(F)cc2c1n(cc(c2=O)C(=O)O)C(C)C)F
- InChi: 1S/C22H22F3N5O4/c1-12(2)30-11-14(20(32)33)18(31)13-10-15(23)17(19(16(13)30)34-21(24)25)28-6-8-29(9-7-28)22-26-4-3-5-27-22/h3-5,10-12,21H,6-9H2,1-2H3,(H,32,33)
- InChiKey: WAYGBHIIBOZNMN-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 8-(difluoromethoxy)-6-fluoro-1-isopropyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
- 8-(difluoromethoxy)-6-fluoro-1-isopropyl-4-oxo-7-[4-(2-pyrimidinyl)-1-piperazinyl]-3-quinolinecarboxylic acid
- 8-(difluoromethoxy)-6-fluoro-1-isopropyl-4-keto-7-[4-(2-pyrimidyl)piperazino]quinoline-3-carboxylic acid
- 8-(difluoromethoxy)-6-fluoro-1-isopropyl-4-keto-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
- 8-(1,1-Difluoro-methoxy)-6-fluoro-1-isopropyl-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,4-dihydro-quinoline-3-carboxylic acid
- AIDS-086536
- AIDS086536
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nicotinic acetylcholine receptor alpha | 0.1296 | 0.1438 | 0.1438 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Onchocerca volvulus | 0.1296 | 0.1438 | 0.1438 | |
| Brugia malayi | serine/threonine-protein kinase PAK 7 | 0.152 | 0.3161 | 0.3161 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor beta 1 subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor alpha subunit | 0.2406 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2406 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta2-like) | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.1296 | 0.1438 | 0.5 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | acetylcholine receptor subunit beta 1 | 0.2406 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2406 | 1 | 1 |
| Schistosoma mansoni | neurotransmitter gated ion channel | 0.1296 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.2406 | 1 | 1 |
| Onchocerca volvulus | Putative nachr subunit | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Brugia malayi | acetylcholine receptor alpha subunit precursor, putative | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor a11 subunit | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 4 | 0.139 | 0.216 | 0.216 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor beta 1 subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nAChR subunit | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | ACC-1 protein | 0.2406 | 1 | 1 |
| Brugia malayi | glutamate-gated chloride channel alpha3A subunit, putative | 0.1296 | 0.1438 | 0.1438 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor alpha subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | neuronal acetylcholine receptor subunit alpha 4 | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nAChR subunit | 0.1296 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor a11 subunit | 0.2406 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit type | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | neuronal acetylcholine receptor subunit alpha 4 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 4 | 0.139 | 0.216 | 0.216 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.1296 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Brugia malayi | acetylcholine receptor, alpha-type subunit unc-38 precursor | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | GABA receptor subunit | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.2406 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholine receptor alpha subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | STE/STE20/PAKB protein kinase | 0.152 | 0.3161 | 0.3161 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.2406 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit alpha 8 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Brugia malayi | gamma-aminobutyric-acid receptor beta subunit precursor | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor subunit alpha 8 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | ligand-Gated ion Channel family member | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor alpha subunit | 0.2406 | 1 | 1 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor non-alpha subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Brugia malayi | acetylcholine receptor protein, alpha-like chain, putative | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | acetylcholine receptor subunit beta 1 | 0.2406 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2406 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2406 | 1 | 1 |
| Brugia malayi | nicotinic acetylcholine receptor beta-1 chain precursor | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | excitatory GABA receptor EXP-1A | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.1296 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2406 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | LGC-31 protein | 0.2406 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2406 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Schistosoma mansoni | nAChR subunit | 0.2406 | 1 | 1 |
| Onchocerca volvulus | 0.1296 | 0.1438 | 0.1438 | |
| Loa Loa (eye worm) | hypothetical protein | 0.1296 | 0.1438 | 0.1438 |
| Brugia malayi | nicotinic acetylcholine receptor alpha subunit, putative | 0.2406 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | = 31 uM | Cytotoxicity to HIV-1 IIIB chronically infected Molt-4 cells assayed using tetrazolium based colorimetric assay | ChEMBL. | 10560726 |
| IC50 (functional) | = 0.23 uM | Anti-HIV activity against HIV-1 IIIB chronically infected Molt-4 cells | ChEMBL. | 10560726 |
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: CHEMBL104055
- PubChem: 475929
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.