Detailed information for compound 594104
Basic information
Technical information
- TDR Targets ID: 594104
- Name: 4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)p yridin-2-amine hydrobromide
- MW: 349.249 | Formula: C14H13BrN4S
-
H donors: 1
H acceptors: 3
LogP: 4.05
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccnc(c1)Nc1scc(n1)c1ccccn1.Br
- InChi: 1S/C14H12N4S.BrH/c1-10-5-7-16-13(8-10)18-14-17-12(9-19-14)11-4-2-3-6-15-11;/h2-9H,1H3,(H,16,17,18);1H
- InChiKey: FTEZCDZPGCJGHW-UHFFFAOYSA-N
Network
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Synonyms
- 4-methyl-N-[4-(2-pyridyl)thiazol-2-yl]pyridin-2-amine hydrobromide
- 4-methyl-N-[4-(2-pyridyl)-2-thiazolyl]-2-pyridinamine hydrobromide
- (4-methyl-2-pyridyl)-[4-(2-pyridyl)thiazol-2-yl]amine hydrobromide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | solute carrier family 2 (facilitated glucose transporter), member 1 | Starlite/ChEMBL | No references |
| Leishmania mexicana | glucose transporter, lmgt2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | hexose transporter | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | glucose transporter, putative | solute carrier family 2 (facilitated glucose transporter), member 1 | 492 aa | 395 aa | 23.5 % |
| Trypanosoma brucei | glucose transporter, putative | hexose transporter | 504 aa | 426 aa | 22.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2553 | 0.1603 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.161 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.005 | 0.2553 | 0.1603 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.9508 | 0.9446 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.9508 | 0.9446 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.009 | 0.6214 | 0.5731 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0132 | 1 | 1 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.161 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.005 | 0.2553 | 0.1603 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.9508 | 0.5 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.161 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.009 | 0.6214 | 0.5731 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.009 | 0.6214 | 0.5731 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0132 | 1 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.161 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.009 | 0.6214 | 0.5731 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.005 | 0.2553 | 0.1603 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.7899 | 0.445 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.9508 | 0.5 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.161 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0132 | 1 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.9508 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.161 | 0.5 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.9508 | 0.9446 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.7899 | 0.445 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.161 | 0.5 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.161 | 1 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.9508 | 0.8702 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0132 | 1 | 1 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.9508 | 0.9446 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.9508 | 0.9446 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0132 | 1 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.9508 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.9508 | 0.9446 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.161 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0132 | 1 | 1 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.161 | 0.5 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.161 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.009 | 0.6214 | 0.5731 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.161 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | = 13.92 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | = 13.92 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.0463 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.0463 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.1128 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.1128 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IC50 (functional) | = 3770 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | = 3878 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | = 5277 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | = 0.0956 uM | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| IFI promiscuity index | = 0.24615 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Inhibition (functional) | = -2.74 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 0 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 10.12 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 22.45 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 45 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 87 % | GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 7.97 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -4 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 45 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 87 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Schizont size (functional) | = 19.21 um | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| XC50 (functional) | = 6 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.998 uM | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. | ChEMBL. | 20485427 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 | |
| Plasmodium yoelii | ChEMBL23 | 22096101 |
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: CHEMBL586184
- Search by GSK
- Search by Novartis-GNF Malaria Box
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.