Detailed information for compound 1389935
Basic information
Technical information
- TDR Targets ID: 1389935
- Name: 8-(phenylmethylsulfanyl)-7H-purine
- MW: 242.3 | Formula: C12H10N4S
-
H donors: 1
H acceptors: 3
LogP: 2.16
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: c1ccc(cc1)CSc1nc2c(n1)c[nH]cn2
- InChi: 1S/C12H10N4S/c1-2-4-9(5-3-1)7-17-12-15-10-6-13-8-14-11(10)16-12/h1-6,8H,7H2,(H,13,14,15,16)
- InChiKey: IGOVQXQGQHKPLM-UHFFFAOYSA-N
Network
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Synonyms
- 8-(phenylmethylthio)-7H-purine
- 8-(benzylthio)-7H-purine
- 13516-51-3
- Oprea1_049614
- SMR000393946
- MLS000736988
- NSC38845
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Photinus pyralis | Luciferin 4-monooxygenase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0021 | 0.004 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0.0291 | 0.042 |
| Entamoeba histolytica | acyl-coA synthetase, putative | 0.0029 | 0.0291 | 0.5 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.8003 | 0.7995 |
| Echinococcus granulosus | integrin beta 2 | 0.0229 | 0.7226 | 1 |
| Mycobacterium tuberculosis | Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. | 0.0194 | 0.6006 | 1 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0029 | 0.0291 | 0.0485 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0286 | 0.9206 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1213 | 0.1315 |
| Plasmodium vivax | SET domain protein, putative | 0.0036 | 0.0548 | 1 |
| Schistosoma mansoni | integrin beta subunit | 0.0182 | 0.5601 | 1 |
| Brugia malayi | Pre-SET motif family protein | 0.0036 | 0.0548 | 0.0265 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.0291 | 0.5 |
| Echinococcus multilocularis | integrin beta 2 | 0.0229 | 0.7226 | 1 |
| Loa Loa (eye worm) | kelch domain-containing protein family protein | 0.0047 | 0.0925 | 0.0889 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.0291 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.0548 | 0.051 |
| Brugia malayi | hypothetical protein | 0.0047 | 0.0925 | 0.0653 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0029 | 0.0291 | 0.042 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1213 | 0.0995 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0021 | 0.004 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1213 | 0.1315 |
| Toxoplasma gondii | histone lysine methyltransferase SET/SUV39 | 0.0036 | 0.0548 | 0.5 |
| Mycobacterium leprae | probable proteasome (alpha subunit) PrcA | 0.0194 | 0.6006 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0291 | 0.0252 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0036 | 0.0548 | 0.0068 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0291 | 0.5 |
| Mycobacterium tuberculosis | Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) | 0.0021 | 0.004 | 0.0067 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1213 | 0.0995 |
| Brugia malayi | Kelch motif family protein | 0.0047 | 0.0925 | 0.0653 |
| Onchocerca volvulus | 0.0036 | 0.0548 | 0.0288 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0291 | 0.0252 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0291 | 0.042 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1213 | 0.1057 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0291 | 0.5 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0291 | 0.042 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1213 | 0.1057 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.8003 | 0.7944 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0029 | 0.0291 | 0.042 |
| Mycobacterium ulcerans | proteasome PrcA | 0.0194 | 0.6006 | 1 |
| Onchocerca volvulus | 0.0286 | 0.9206 | 1 | |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0029 | 0.0291 | 0.042 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.1213 | 0.0949 |
| Loa Loa (eye worm) | integrin beta-2 | 0.0309 | 1 | 1 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0029 | 0.0291 | 0.042 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1213 | 0.1315 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0291 | 0.042 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.1213 | 0.1177 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0291 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0047 | 0.0925 | 0.0889 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0029 | 0.0291 | 0.0485 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0291 | 0.0252 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 35.43 um | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)] | ChEMBL. | No reference |
| EC50 (functional) | > 35.43 um | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)] | ChEMBL. | No reference |
| EC50 (functional) | > 35.43 um | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists of NPY-Y2: cell-based high-throughput dose response assay to identify inhibitors of cyclic nucleotide gated ion channel (CNGC) activity. In this assay, the parental HEK293 cell line transfected with a cyclic-nucleotide gated ion channel (CNGC)-based cAMP sensor is used to measure inhibition of isoproterenol-induced CNGC activity by test compound. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1539 (Screening assay (NPY-Y2 potentiators or agonists).), 1703 (Screening assay (CNGC inhibitors).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1791 (Summary AID.)] | ChEMBL. | No reference |
| Kis (binding) | > 450 uM | Competitive inhibition of human GST-tagged LMW-PTP-B expressed in Escherichia coli JM 109 cells using p-nitrophenyl phosphate as substrate after 15 mins by microplate reader analysis | ChEMBL. | 24035092 |
| Potency (functional) | 0.3548 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.9441 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: 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
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: CHEMBL1526917
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.