Detailed information for compound 1376140
Basic information
Technical information
- TDR Targets ID: 1376140
- Name: 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]meth yl-methylamino]methyl]-7-(trifluoromethyl)-1H -quinazolin-4-one
- MW: 443.367 | Formula: C20H18F5N3O3
-
H donors: 1
H acceptors: 3
LogP: 4.66
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(ccc1OC(F)F)CN(Cc1nc(O)c2c(n1)cc(cc2)C(F)(F)F)C
- InChi: 1S/C20H18F5N3O3/c1-28(9-11-3-6-15(31-19(21)22)16(7-11)30-2)10-17-26-14-8-12(20(23,24)25)4-5-13(14)18(29)27-17/h3-8,19H,9-10H2,1-2H3,(H,26,27,29)
- InChiKey: ORXXOWHNSMKZMS-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl-methyl-amino]methyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
- 2-[[[4-(difluoromethoxy)-3-methoxy-benzyl]-methyl-amino]methyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
- T5242731
- MLS001002425
- SMR000368951
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ATM serine/threonine kinase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | phosphatidylinositol kinase related protein, putative | 0.0026 | 0.0122 | 0.4823 |
| Loa Loa (eye worm) | DEAH box polypeptide 35 | 0.0342 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.003 | 0.0253 | 0.5 |
| Toxoplasma gondii | FATC domain-containing protein | 0.003 | 0.0253 | 0.5 |
| Schistosoma mansoni | ataxia telangiectasia mutated (atm) | 0.003 | 0.0253 | 0.5 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.003 | 0.0253 | 0.5 |
| Echinococcus granulosus | serine protein kinase ATM | 0.003 | 0.0253 | 0.5 |
| Echinococcus multilocularis | serine protein kinase ATM | 0.003 | 0.0253 | 0.5 |
| Trypanosoma brucei | phosphatidylinositol kinase related protein, putative | 0.003 | 0.0253 | 0.5 |
| Leishmania major | phosphatidylinositol kinase related protein, putative | 0.0022 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0342 | 1 | 1 |
| Trypanosoma cruzi | phosphatidylinositol kinase related protein, putative | 0.003 | 0.0253 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.2753 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.929 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) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1507472
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.