Detailed information for compound 1314070
Basic information
Technical information
- TDR Targets ID: 1314070
- Name: N-(phenylmethyl)thieno[3,2-e]pyrimidin-4-amin e
- MW: 241.312 | Formula: C13H11N3S
-
H donors: 1
H acceptors: 2
LogP: 3.37
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: c1ccc(cc1)CNc1ncnc2c1ccs2
- InChi: 1S/C13H11N3S/c1-2-4-10(5-3-1)8-14-12-11-6-7-17-13(11)16-9-15-12/h1-7,9H,8H2,(H,14,15,16)
- InChiKey: KAWLVBDVIYJPHS-UHFFFAOYSA-N
Network
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Synonyms
- N-(phenylmethyl)-4-thieno[3,2-e]pyrimidinamine
- benzyl-thieno[3,2-e]pyrimidin-4-yl-amine
- T0514-7829
- IFLab1_005782
- IDI1_011185
- ZINC02696176
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Herpes simplex virus (type 1 / strain 17) | Alpha trans-inducing protein (VP16) | Starlite/ChEMBL | No references |
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear receptor subfamily 2, group E, member 3 | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | nuclear receptor subfamily 2, group E, member 3 | 410 aa | 384 aa | 28.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | geminin | 0.0205 | 0.1427 | 0.2999 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.012 | 0.0489 | 0.1058 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.012 | 0.0489 | 0.1058 |
| Loa Loa (eye worm) | hypothetical protein | 0.047 | 0.4388 | 0.4388 |
| Echinococcus granulosus | geminin | 0.0205 | 0.1427 | 0.2999 |
| Loa Loa (eye worm) | hypothetical protein | 0.0082 | 0.0065 | 0.0065 |
| Onchocerca volvulus | 0.0491 | 0.4621 | 1 | |
| Echinococcus granulosus | adenylate cyclase type IX | 0.0504 | 0.476 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0309 | 0.2595 | 0.5617 |
| Onchocerca volvulus | Adenylate cyclase type 3 homolog | 0.0491 | 0.4621 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1427 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0082 | 0.0065 | 0.0453 |
| Onchocerca volvulus | Adenylate cyclase type 2 homolog | 0.0491 | 0.4621 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1427 | 1 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0278 | 0.2242 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0082 | 0.0065 | 0.014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0309 | 0.2595 | 0.2595 |
| Echinococcus multilocularis | adenylate cyclase type IX | 0.0504 | 0.476 | 1 |
| Brugia malayi | Adenylyl cyclase protein | 0.0491 | 0.4621 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0491 | 0.4621 | 0.4621 |
| Echinococcus granulosus | adenylate cyclase 9 | 0.0491 | 0.4621 | 0.9708 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.012 | 0.0489 | 0.0489 |
| Echinococcus multilocularis | adenylate cyclase 9 | 0.0491 | 0.4621 | 0.9708 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.0489 | 0.0489 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 3.704 uM | PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 4.711 uM | PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.631 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) | 4.4668 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.7157 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) | = 17.7828 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 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) | 29.0929 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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: CHEMBL1466705
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.