Detailed information for compound 608354
Basic information
Technical information
- TDR Targets ID: 608354
- Name: 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(4-methy lpiperazin-1-yl)methyl]-2-(trifluoromethyl)ch romen-4-one
- MW: 462.462 | Formula: C24H25F3N2O4
-
H donors: 1
H acceptors: 2
LogP: 4.2
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(c(c2=O)Oc1cc(C)ccc1C)C(F)(F)F
- InChi: 1S/C24H25F3N2O4/c1-14-4-5-15(2)19(12-14)32-22-20(31)16-6-7-18(30)17(13-29-10-8-28(3)9-11-29)21(16)33-23(22)24(25,26)27/h4-7,12,30H,8-11,13H2,1-3H3
- InChiKey: UFSGJHMUZBESER-UHFFFAOYSA-N
Network
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Synonyms
- 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2-(trifluoromethyl)-4-chromenone
- 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromone
- UNM000003587901
- NCGC00141020-01
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) | camk/mapkapk/mapkapk protein kinase | 0.0219623 | 1 | 0.5 |
| Brugia malayi | map kinase activated protein kinase protein 2 | 0.0219623 | 1 | 0.5 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.0219623 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0219623 | 1 | 1 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.0219623 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 100 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 100 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.185 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.185 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.832 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.832 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Potency (binding) | = 31.6228 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) | 31.6228 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 |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 |
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: CHEMBL582953
- Search by Novartis-GNF Malaria Box
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.