Detailed information for compound 1273535

Basic information

Technical information
  • TDR Targets ID: 1273535
  • Name: MLS000325347
  • MW: 328.389 | Formula: C16H16N4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(C)nc2c(c1N)c(SC)nn2c1ccccc1
  • InChi: 1S/C16H16N4O2S/c1-9-11(16(21)22-2)13(17)12-14(18-9)20(19-15(12)23-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,17,18)
  • InChiKey: CGPCAMDCYWCCBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000161769
  • methyl 4-amino-6-methyl-3-(methylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0306 0.1306
Echinococcus multilocularis GPCR, family 2 0.0019 0.025 0.1143
Brugia malayi Bromodomain containing protein 0.0091 0.2862 0.3277
Schistosoma mansoni hypothetical protein 0.0025 0.0464 0.198
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1066
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0306 0.1401
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1139 0.5207
Loa Loa (eye worm) hypothetical protein 0.0085 0.2673 0.3061
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0871 0.3713
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.025 0.1143
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0871 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8732 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2187 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1435 0.1643
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2187 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0871 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1753 0.2007
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.1243 0.1424
Loa Loa (eye worm) hypothetical protein 0.0019 0.025 0.0286
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4819 0.5519
Loa Loa (eye worm) hypothetical protein 0.0049 0.1351 0.1547
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0306 0.1401
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1753 0.2007
Onchocerca volvulus Huntingtin homolog 0.0148 0.4957 0.4957
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.025 0.0286
Schistosoma mansoni zinc finger protein 0.0024 0.0418 0.1781
Trypanosoma brucei ISWI complex protein 0.0018 0.0229 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1057 0.1211
Trypanosoma cruzi ISWI complex protein 0.0018 0.0229 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.025 0.0286
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1066
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0822 0.376
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1066
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0333 0.0382
Schistosoma mansoni hypothetical protein 0.0041 0.1057 0.4508
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1753 0.2007
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1066
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0464 0.0532
Echinococcus granulosus GPCR family 2 0.0019 0.025 0.1143
Schistosoma mansoni hypothetical protein 0.0018 0.0229 0.0976
Brugia malayi PHD-finger family protein 0.003 0.0653 0.0748
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1623 0.742
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4819 0.5519
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.025 0.1143
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1139 0.5207
Onchocerca volvulus Huntingtin homolog 0.0148 0.4957 0.4957
Echinococcus multilocularis zinc finger protein 0.0024 0.0418 0.1909
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1623 0.692
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8732 1
Onchocerca volvulus 0.0036 0.0871 0.0871
Brugia malayi hypothetical protein 0.0148 0.4957 0.5677
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0548 0.2508
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.3713
Loa Loa (eye worm) hypothetical protein 0.0148 0.4957 0.5677
Schistosoma mansoni zinc finger protein 0.0018 0.0229 0.0976
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0306 0.1306
Schistosoma mansoni bromodomain containing protein 0.0076 0.2345 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1623 0.692
Brugia malayi MH2 domain containing protein 0.0144 0.4819 0.5519
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0548 0.2339
Brugia malayi Latrophilin receptor protein 2 0.0019 0.025 0.0286
Brugia malayi Pre-SET motif family protein 0.0036 0.0871 0.0997
Loa Loa (eye worm) hypothetical protein 0.0046 0.1246 0.1427
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1623 0.742
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.025 0.1143
Leishmania major hypothetical protein, conserved 0.0018 0.0229 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0871 0.3981
Loa Loa (eye worm) hypothetical protein 0.0041 0.1057 0.1211
Loa Loa (eye worm) hypothetical protein 0.0148 0.4957 0.5677
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1753 0.2007
Trypanosoma cruzi ISWI complex protein 0.0018 0.0229 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0418 0.1909
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.025 0.1143
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0548 0.2508
Loa Loa (eye worm) hypothetical protein 0.0057 0.1623 0.1858

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1585 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) 1.5849 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.526 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) 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) = 35.4813 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) = 37.6505 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 (functional) 44.6684 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
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

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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