Detailed information for compound 83753
Basic information
Technical information
- TDR Targets ID: 83753
- Name: 5-[(1-ethyl-4-methyl-3,4-dihydro-2H-quinolin- 6-yl)methyl]pyrimidine-2,4-diamine
- MW: 297.398 | Formula: C17H23N5
-
H donors: 2
H acceptors: 2
LogP: 2.64
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCN1CCC(c2c1ccc(c2)Cc1cnc(nc1N)N)C
- InChi: 1S/C17H23N5/c1-3-22-7-6-11(2)14-9-12(4-5-15(14)22)8-13-10-20-17(19)21-16(13)18/h4-5,9-11H,3,6-8H2,1-2H3,(H4,18,19,20,21)
- InChiKey: BVTLYXPJXLFKHC-UHFFFAOYSA-N
Network
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Synonyms
- [2-amino-5-[(1-ethyl-4-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrimidin-4-yl]amine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | Dihydrofolate reductase type 1 | Starlite/ChEMBL | References |
| Neisseria gonorrhoeae | Dihydrofolate reductase | Starlite/ChEMBL | 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 | conserved hypothetical protein | 0.0164 | 0.0961 | 0.5 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.1532 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0029 | 0.0068 | 0.0068 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.1067 | 0.6926 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.1067 | 0.6926 | 1 |
| Brugia malayi | thymidylate synthase | 0.0345 | 0.2157 | 0.2157 |
| Brugia malayi | Dihydrofolate reductase | 0.1532 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0345 | 0.2157 | 0.1323 |
| Onchocerca volvulus | 0.0345 | 0.2157 | 0.5 | |
| Schistosoma mansoni | dihydrofolate reductase | 0.1532 | 1 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.1532 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.1532 | 1 | 0.5 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0345 | 0.2157 | 0.2103 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0164 | 0.0961 | 0.1302 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1067 | 0.6926 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0058 | 0.0256 | 0.0256 |
| Brugia malayi | hypothetical protein | 0.0164 | 0.0961 | 0.0961 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0058 | 0.0256 | 0.0256 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.1532 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.0256 | 0.0189 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0039 | 0.0136 | 0.0136 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0058 | 0.0256 | 0.0189 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1067 | 0.6926 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0345 | 0.2157 | 0.2049 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.1067 | 0.6926 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.1532 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.1067 | 0.6926 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.1532 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0136 | 0.0068 |
| Echinococcus granulosus | dihydrofolate reductase | 0.1532 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| I50 (binding) | = 740000000 M | Inhibitory activity to dihydrofolate reductase in Escherichia coli | ChEMBL. | 2502632 |
| I50 (binding) | = 6900000000 M | Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae | ChEMBL. | 2502632 |
| I50 (binding) | = 380000000000 M | Inhibitory activity against dihydrofolate reductase in rat liver | ChEMBL. | 2502632 |
| IC50 (binding) | = 0.000000074 M | Inhibitory activity to dihydrofolate reductase in Escherichia coli | ChEMBL. | 2502632 |
| IC50 (binding) | = 0.00000069 M | Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae | ChEMBL. | 2502632 |
| IC50 (binding) | = 0.000038 M | Inhibitory activity against dihydrofolate reductase in rat liver | ChEMBL. | 2502632 |
| MIC (functional) | = 3 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Streptococcus faecalis CN478 | ChEMBL. | 2502632 |
| MIC (functional) | = 3 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Streptococcus agalactiae CN1143 | ChEMBL. | 2502632 |
| MIC (functional) | = 3 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Staphylococcus aureus CN491 | ChEMBL. | 2502632 |
| MIC (functional) | = 10 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Vibrio cholerae ATCC 14035 | ChEMBL. | 2502632 |
| MIC (functional) | = 10 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Mycobacterium smegmatis S 3254 | ChEMBL. | 2502632 |
| MIC (functional) | = 30 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Pasteurella multocida ATCC 6587 | ChEMBL. | 2502632 |
| MIC (functional) | > 30 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Serratia marcescens CN2398 | ChEMBL. | 2502632 |
| MIC (functional) | = 30 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Proteus mirabilis S2409 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Bordetella bronchiseptica CN385 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Salmonella typhimurium S 8587 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Salmonella typhi CN512 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Shigella flexneri CN6007 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Escherichia coli CN314 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Klebsiella pneumoniae CN3632 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Enterobacter aerogenes 2200/86 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Citrobacter freundii 2200/77 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Proteus vulgaris CN329 | ChEMBL. | 2502632 |
| MIC (functional) | = 100 ug ml-1 | Comparative in vitro antibacterial activity with trimethoprim against Escherichia coli CN314 | ChEMBL. | 2502632 |
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: CHEMBL56652
- PubChem: 23323044
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.