Detailed information for compound 172809

Basic information

Technical information
  • TDR Targets ID: 172809
  • Name: 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylm ethyl)-1,3-benzothiazol-6-ol
  • MW: 299.391 | Formula: C16H17N3OS
  • H donors: 2 H acceptors: 3 LogP: 3.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)O)C
  • InChi: 1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
  • InChiKey: IONAQTGMWFXHIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
  • E 3040
  • 5,7-dimethyl-2-methylamino-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
  • 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
  • 145096-30-6
  • C11593
  • E3040
  • 5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-6-benzothiazolol
  • 6-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-
  • 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole
  • E-3040

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Rattus norvegicus Thromboxane-A synthase Starlite/ChEMBL References
Homo sapiens leukotriene B4 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania braziliensis cytochrome p450-like protein Thromboxane-A synthase   533 aa 477 aa 20.3 %
Loa Loa (eye worm) cytochrome P450 family protein Thromboxane-A synthase   533 aa 480 aa 20.8 %
Leishmania donovani cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Leishmania major cytochrome p450-like protein Thromboxane-A synthase   533 aa 468 aa 22.0 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 544 aa 19.9 %
Onchocerca volvulus Thromboxane-A synthase   533 aa 507 aa 21.7 %
Trypanosoma brucei cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Trypanosoma brucei gambiense cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Leishmania infantum cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Leishmania mexicana cytochrome p450-like protein Thromboxane-A synthase   533 aa 469 aa 22.0 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 456 aa 22.4 %
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 530 aa 22.6 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 448 aa 20.5 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.7 %
Candida albicans cytochrome P450 56 Thromboxane-A synthase   533 aa 507 aa 22.9 %
Trypanosoma congolense cytochrome P450, putative Thromboxane-A synthase   533 aa 453 aa 20.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3344 0.3226 0.3226
Chlamydia trachomatis biotin carboxylase 0.3037 0.2843 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.119 0.0541 0.0927
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.8472 0.9617 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3344 0.3226 1
Mycobacterium ulcerans pyruvate carboxylase 0.3344 0.3226 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.119 0.0541 0.1676
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3344 0.3226 1
Leishmania major acetyl-CoA carboxylase, putative 0.8779 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.8779 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.119 0.0541 0.1676
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6353 0.6976 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.8779 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.119 0.0541 0.0927
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1497 0.0924 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3344 0.3226 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.119 0.0541 0.0541
Leishmania major carboxylase, putative 0.3344 0.3226 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3344 0.3226 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.8472 0.9617 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.119 0.0541 0.1676
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3344 0.3226 0.5531
Trypanosoma cruzi acetyl-CoA carboxylase 0.5435 0.5832 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3344 0.3226 0.5531
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.119 0.0541 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.8779 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3344 0.3226 0.3226
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.119 0.0541 0.0541
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6353 0.6976 1
Schistosoma mansoni acetyl-CoA carboxylase 0.8779 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.119 0.0541 0.0541
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.119 0.0541 0.1676
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3344 0.3226 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.119 0.0541 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3344 0.3226 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3344 0.3226 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1497 0.0924 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.119 0.0541 0.0927
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3344 0.3226 0.3226
Schistosoma mansoni pyruvate carboxylase 0.3344 0.3226 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.8779 1 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.119 0.0541 0.1676
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.119 0.0541 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3344 0.3226 0.2839
Trypanosoma brucei unspecified product 0.2198 0.1798 0.1798
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3344 0.3226 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.119 0.0541 0.0541
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3344 0.3226 0.3226
Toxoplasma gondii pyruvate carboxylase 0.3344 0.3226 0.3226
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3344 0.3226 0.2839

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.009 uM Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets ChEMBL. 7932529
IC50 (binding) = 0.009 uM Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets ChEMBL. 7932529
IC50 (binding) = 0.08 uM Tested for inhibitory activity against thromboxane B2 (TXB2) in human platelets ChEMBL. 7932529
IC50 (functional) = 0.09 uM Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (binding) = 0.09 uM Inhibitory concentration against thromboxane A2 synthase ChEMBL. 16220969
IC50 (functional) = 0.09 uM Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (binding) = 0.09 uM Inhibitory concentration against thromboxane A2 synthase ChEMBL. 16220969
IC50 (functional) = 0.1 uM Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (binding) = 0.1 uM Inhibitory concentration against arachidonate 5-lipoxygenase ChEMBL. 16220969
IC50 (functional) = 0.1 uM Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (binding) = 0.1 uM Inhibitory concentration against arachidonate 5-lipoxygenase ChEMBL. 16220969
IC50 (binding) = 0.21 uM Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils ChEMBL. 7932529
IC50 (binding) = 0.21 uM Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils ChEMBL. 7932529
IC50 (binding) = 0.23 uM Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells ChEMBL. 7932529
IC50 (binding) = 0.23 uM Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells ChEMBL. 7932529
IC50 (functional) = 0.83 uM Tested for inhibitory activity against the production of leukotriene B4 (LTB4) in human whole blood ChEMBL. 7932529
IC50 (functional) = 0.83 uM Tested for inhibitory activity against the production of leukotriene B4 (LTB4) in human whole blood ChEMBL. 7932529
IC50 (functional) = 1.1 uM Tested for inhibitory activity against the production of thromboxane B2 (TXB2) in human whole blood ChEMBL. 7932529
IC50 (functional) = 1.1 uM Tested for inhibitory activity against the production of thromboxane B2 (TXB2) in human whole blood ChEMBL. 7932529
IC50 (functional) > 90 uM Tested for inhibitory activity against the production of prostaglandin E2 (PGE2) in human whole blood ChEMBL. 7932529
IC50 (functional) > 90 uM Tested for inhibitory activity against the production of prostaglandin E2 (PGE2) in human whole blood ChEMBL. 7932529
IC50 (functional) > 100 uM Inhibitory activity against the production of prostaglandin E2 (PGE2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (functional) > 100 uM Inhibitory activity against the production of prostaglandin E2 (PGE2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (binding) > 300 uM Tested for inhibitory activity against Prostaglandin G/H synthase in seminal vesicle of sheep ChEMBL. 7932529
IC50 (binding) > 300 uM Tested for inhibitory activity against Prostaglandin G/H synthase in seminal vesicle of sheep ChEMBL. 7932529
Inhibition (functional) = 39 % Tested for the ability to decrease lesion area in the colon of the TNB/ethanol-induced chronic colitis rats at the dosage of 100 mg/kg/day ChEMBL. 7932529
Inhibition (functional) = 61 % Tested in vivo for the ability to inhibit myeloperoxidase (MPO) activity in the colon of the TNB/ethanol-induced chronic colitis rats at the dosage of 100 mg/kg/day ChEMBL. 7932529
Inhibition (functional) = 61 % Tested in vivo for the ability to inhibit myeloperoxidase (MPO) activity in the colon of the TNB/ethanol-induced chronic colitis rats at the dosage of 100 mg/kg/day ChEMBL. 7932529
Suppression ratio (functional) = 51 % Tested for the suppression ratio, the difference between the amount of PGE-2 produced in the test groups and the control group at the dosage of 100 mg/kg ChEMBL. 7932529
Suppression ratio (functional) = 64 % Tested for the suppression ratio, the difference between the amount of TXB2 produced in the test groups and the control group at the dosage of 100 mg/kg ChEMBL. 7932529
Suppression ratio (functional) = 73 % Tested for the suppression ratio, the difference between the amount of LTB4 produced in the test groups and the control group at the dosage of 100 mg/kg ChEMBL. 7932529

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7932529

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

2 literature references were collected for this gene.

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