Detailed information for compound 1573600
Basic information
Technical information
- TDR Targets ID: 1573600
- Name: 4-methyl-N-[4-methyl-1-[(5-methylpyridin-2-yl )amino]-1-oxopentan-2-yl]cyclohexane-1-carbox amide
- MW: 345.479 | Formula: C20H31N3O2
-
H donors: 2
H acceptors: 3
LogP: 4.13
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CC(CC(C(=O)Nc1ccc(cn1)C)NC(=O)C1CCC(CC1)C)C
- InChi: 1S/C20H31N3O2/c1-13(2)11-17(20(25)23-18-10-7-15(4)12-21-18)22-19(24)16-8-5-14(3)6-9-16/h7,10,12-14,16-17H,5-6,8-9,11H2,1-4H3,(H,22,24)(H,21,23,25)
- InChiKey: DSBFYECBULMPSN-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-methyl-N-[3-methyl-1-[(5-methyl-2-pyridyl)carbamoyl]butyl]cyclohexane-1-carboxamide
- 4-methyl-N-[3-methyl-1-[[(5-methyl-2-pyridyl)amino]-oxomethyl]butyl]-1-cyclohexanecarboxamide
- 4-methyl-N-[4-methyl-1-[(5-methylpyridin-2-yl)amino]-1-oxo-pentan-2-yl]cyclohexane-1-carboxamide
- MLS000519869
- SMR000130284
- STK248868
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.3168 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.3168 | 1 | 0.5 |
| Schistosoma mansoni | glucose transport protein | 0.0114 | 0.016 | 0.0009 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0653 | 0.1897 | 0.1772 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.2071 | 0.6465 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0653 | 0.1897 | 0.1897 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.2071 | 0.6465 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.2071 | 0.6465 | 1 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.0209 | 0.0209 |
| Echinococcus granulosus | dihydrofolate reductase | 0.3168 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0114 | 0.016 | 0.0009 |
| Schistosoma mansoni | glucose transport protein | 0.0114 | 0.016 | 0.0009 |
| Schistosoma mansoni | glucose transport protein | 0.0114 | 0.016 | 0.0009 |
| Brugia malayi | Amyloid A4 extracellular domain containing protein | 0.0306 | 0.0777 | 0.0628 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.3168 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0311 | 0.0793 | 0.0644 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.2071 | 0.6465 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.3168 | 1 | 1 |
| Echinococcus granulosus | thymidylate synthase | 0.0653 | 0.1897 | 0.1808 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.2071 | 0.6465 | 1 |
| Loa Loa (eye worm) | sugar transporter | 0.0114 | 0.016 | 0.016 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.3168 | 1 | 1 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Echinococcus multilocularis | thymidylate synthase | 0.0653 | 0.1897 | 0.1808 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.3168 | 1 | 1 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0653 | 0.1897 | 0.1199 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0311 | 0.0793 | 1 |
| Onchocerca volvulus | 0.0653 | 0.1897 | 0.5 | |
| Brugia malayi | thymidylate synthase | 0.0653 | 0.1897 | 0.1765 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Loa Loa (eye worm) | hypothetical protein | 0.0241 | 0.0568 | 0.0568 |
| Schistosoma mansoni | dihydrofolate reductase | 0.3168 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.3168 | 1 | 1 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0114 | 0.016 | 0.0052 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.2071 | 0.6465 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 14.7157 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) | 89.1251 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
| 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.
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: CHEMBL1794201
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.