Detailed information for compound 1400608
Basic information
Technical information
- TDR Targets ID: 1400608
- Name: 2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-meth yl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidi ne-6-carboxamide
- MW: 395.842 | Formula: C20H18ClN5O2
-
H donors: 2
H acceptors: 3
LogP: 3.35
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1C1C(=C(C)Nc2n1nc(n2)c1ccccc1Cl)C(=O)N
- InChi: 1S/C20H18ClN5O2/c1-11-16(18(22)27)17(13-8-4-6-10-15(13)28-2)26-20(23-11)24-19(25-26)12-7-3-5-9-14(12)21/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)
- InChiKey: SSMCDPASTBVMHV-UHFFFAOYSA-N
Network
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Synonyms
- Oprea1_096324
- SMR000092035
- MLS000114691
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | Starlite/ChEMBL | No references |
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 |
|---|---|---|---|---|
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0184 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0184 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0184 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0184 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0184 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0184 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0184 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0184 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0184 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0184 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.6234 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 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 |
| 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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 | ||
| Homo sapiens | 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: CHEMBL1520049
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.