Detailed information for compound 455587
Basic information
Technical information
- TDR Targets ID: 455587
- Name: 1-benzyl-4-benzylsulfanylpyrazolo[3,4-d]pyrim idine
- MW: 332.422 | Formula: C19H16N4S
-
H donors: 0
H acceptors: 3
LogP: 4.12
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: c1ccc(cc1)CSc1ncnc2c1cnn2Cc1ccccc1
- InChi: 1S/C19H16N4S/c1-3-7-15(8-4-1)12-23-18-17(11-22-23)19(21-14-20-18)24-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2
- InChiKey: SVEGGFBAMCRNEL-UHFFFAOYSA-N
Network
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Synonyms
- 1-benzyl-4-benzylsulfanyl-pyrazolo[3,4-d]pyrimidine
- 1-benzyl-4-(benzylthio)pyrazolo[3,4-d]pyrimidine
- 4-benzylsulfanyl-1-(phenylmethyl)pyrazolo[3,4-d]pyrimidine
- 1-(phenylmethyl)-4-(phenylmethylsulfanyl)pyrazolo[4,5-e]pyrimidine
- 1-(phenylmethyl)-4-(phenylmethylthio)pyrazolo[4,5-e]pyrimidine
- 1-(benzyl)-4-(benzylthio)pyrazolo[4,5-e]pyrimidine
- 1-Benzyl-4-benzylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
- MLS000557904
- SMR000148620
- ZINC05556975
- 1-Benzyl-4-benzylthio-1H-pyrazolo[3,4-d]pyrimidine
- AIDS-098934
- AIDS098934
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Plasmodium vivax | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0669 | 0.0106 |
| Brugia malayi | Pyruvate kinase, muscle isozyme | 0.004 | 0.0569 | 0.0531 |
| Onchocerca volvulus | Putative thymidylate kinase | 0.0447 | 1 | 1 |
| Plasmodium falciparum | thymidylate kinase | 0.0447 | 1 | 1 |
| Mycobacterium ulcerans | thymidylate kinase | 0.0447 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.039 | 0.0352 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0985 | 0.088 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.0569 | 0.0009 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0669 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.625 | 0.625 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Loa Loa (eye worm) | thymidylate kinase | 0.0447 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.0811 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0669 | 0.0106 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.039 | 0.039 |
| Schistosoma mansoni | lamin | 0.0033 | 0.039 | 0.0279 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Trichomonas vaginalis | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.0569 | 0.0186 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0985 | 0.0949 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0669 | 0.0669 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.0811 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.0569 | 0.0459 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.0569 | 0.0459 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.039 | 0.0279 |
| Schistosoma mansoni | lamin | 0.0033 | 0.039 | 0.0279 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Giardia lamblia | CDC8 | 0.0447 | 1 | 1 |
| Trypanosoma brucei | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.0569 | 0.0459 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0669 | 0.0632 |
| Treponema pallidum | thymidylate kinase (tmk) | 0.0447 | 1 | 0.5 |
| Trypanosoma cruzi | UMP-CMP kinase, mitochondrial, putative | 0.0176 | 0.3704 | 0.3324 |
| Schistosoma mansoni | hypothetical protein | 0.0447 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0176 | 0.3704 | 0.3324 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0669 | 0.0106 |
| Echinococcus multilocularis | thymidylate kinase | 0.0447 | 1 | 1 |
| Mycobacterium tuberculosis | Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) | 0.0447 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0287 | 0.0287 |
| Onchocerca volvulus | 0.0058 | 0.0985 | 0.0619 | |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.1234 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.1234 |
| Trypanosoma brucei | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.1334 | 0.0811 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.0569 | 0.0186 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.1234 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.039 | 0.0352 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.1334 | 0.1334 |
| Trypanosoma cruzi | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.039 | 0.039 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0669 | 0.0561 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0669 | 0.0106 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.625 | 0.6235 |
| Schistosoma mansoni | thymidylate kinase | 0.0447 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.0287 | 0.0287 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.0569 | 0.0459 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.0115 | 0.0115 |
| Toxoplasma gondii | thymidylate kinase | 0.0447 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.039 | 0.039 |
| Echinococcus granulosus | lamin | 0.0033 | 0.039 | 0.039 |
| Entamoeba histolytica | Thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0669 | 0.0106 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.039 | 0.039 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0669 | 0.0561 |
| Schistosoma mansoni | thymidylate kinase | 0.0447 | 1 | 1 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.625 | 0.625 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.039 | 0.039 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0376 | 0.0376 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.625 | 0.625 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.0569 | 0.0009 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.039 | 0.039 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.039 | 0.039 |
| Trypanosoma cruzi | thymidylate kinase, putative | 0.0447 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0569 | 0.0569 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.0569 | 0.0459 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.004 | 0.004 |
| Trypanosoma cruzi | UMP-CMP kinase, mitochondrial, putative | 0.0176 | 0.3704 | 0.3324 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0985 | 0.088 |
| Wolbachia endosymbiont of Brugia malayi | thymidylate kinase | 0.0447 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.039 | 0.039 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.0569 | 0.0459 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.0819 |
| Mycobacterium leprae | probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) | 0.0447 | 1 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0669 | 0.0394 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.0569 | 0.0186 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.0372 | 0.0372 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.1334 | 0.1334 |
| Chlamydia trachomatis | thymidylate kinase | 0.0447 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.0569 | 0.0569 |
| Echinococcus granulosus | thymidylate kinase | 0.0447 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 0.0569 | 0.0531 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0669 | 0.0106 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0669 | 0.0669 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0669 | 0.0106 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0669 | 0.0106 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0669 | 0.0561 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1334 | 0.0811 |
| Leishmania major | thymidylate kinase-like protein | 0.0447 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 16 ug ml-1 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv | ChEMBL. | 17239593 |
| MIC (functional) | = 16 ug ml-1 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv | ChEMBL. | 17239593 |
| Potency (functional) | = 1 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (binding) | = 25.1189 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) | 25.1189 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) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 32.6427 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) | 35.4813 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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: CHEMBL245962
- PubChem: 3842823
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.