Detailed information for compound 267091
Basic information
Technical information
- Name: Unnamed compound
- MW: 418.488 | Formula: C24H26N4O3
-
H donors: 1
H acceptors: 3
LogP: 2.31
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=O)c1c(C)cc2n(c1=O)Cc1c2nc2c(c1)cc(cc2)OCCN1CCCCC1
- InChi: 1S/C24H26N4O3/c1-15-11-20-22-17(14-28(20)24(30)21(15)23(25)29)12-16-13-18(5-6-19(16)26-22)31-10-9-27-7-3-2-4-8-27/h5-6,11-13H,2-4,7-10,14H2,1H3,(H2,25,29)
- InChiKey: YXATZJIUZUURPK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Onchocerca volvulus | Putative folylpolyglutamate synthase | 0.01 | 0.0093 | 0.0094 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.3378 | 0.4689 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.7166 | 1 | 1 |
| Mycobacterium ulcerans | folylpolyglutamate synthase protein FolC | 0.01 | 0.0093 | 0.0094 |
| Brugia malayi | dihydrofolate reductase family protein | 0.0172 | 0.0194 | 0.0103 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0172 | 0.0194 | 0.5 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.7166 | 1 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0172 | 0.0194 | 0.0196 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.7166 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.7101 | 0.9908 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0172 | 0.0194 | 0.0103 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.3378 | 0.4689 | 0.4639 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.7166 | 1 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.0172 | 0.0194 | 0.0103 |
| Echinococcus granulosus | thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0172 | 0.0194 | 0.0196 |
| Treponema pallidum | folylpolyglutamate synthetase (folC) | 0.01 | 0.0093 | 0.5 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0172 | 0.0194 | 0.0103 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.3378 | 0.4689 | 0.4732 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0172 | 0.0194 | 0.0196 |
| Mycobacterium ulcerans | phosphoribosylamine--glycine ligase | 0.0152 | 0.0166 | 0.0167 |
| Mycobacterium ulcerans | thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Brugia malayi | hypothetical protein | 0.3378 | 0.4689 | 0.4682 |
| Brugia malayi | thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Wolbachia endosymbiont of Brugia malayi | phosphoribosylamine--glycine ligase | 0.0152 | 0.0166 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0172 | 0.0194 | 0.0103 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.7166 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.7101 | 0.9908 | 1 |
| Mycobacterium leprae | PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) | 0.01 | 0.0093 | 0.0094 |
| Mycobacterium tuberculosis | Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) | 0.01 | 0.0093 | 0.0094 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0172 | 0.0194 | 0.0103 |
| Onchocerca volvulus | 0.7101 | 0.9908 | 1 | |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.7101 | 0.9908 | 1 |
| Mycobacterium leprae | PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT | 0.0152 | 0.0166 | 0.0167 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Bathochromic shift (functional) | = 9 nm | Absorption spectral changes upon addition of 200 microM calf thymus DNA to drug solution at 20 uM in 1 mM Na cacodylate buffer at pH 7.0 | ChEMBL. | 12477365 |
| Delta Tm (functional) | = 1.2 degrees C | Variation in melting temperature performed in BPE buffer at pH 7.1,using 10 uM drug and 20 uM calf thymus DNA (CT) | ChEMBL. | 12477365 |
| Delta Tm (functional) | = 5.8 degrees C | Variation in melting temperature performed in BPE buffer at pH 7.1,using 10 uM drug and 20 uM calf thymus poly (dAT) | ChEMBL. | 12477365 |
| Hypochromic shift (functional) | = 33 % | Absorption spectral changes upon addition of 200 microM calf thymus DNA to drug solution at 20 uM in 1 mM Na cacodylate buffer at pH 7.0 | ChEMBL. | 12477365 |
| K app x10e6 (functional) | = 0.29 M-1 | Binding constant to reduce by 50% the fluorescence of ethidium bromide bound to calf thymus DNA | ChEMBL. | 12477365 |
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
No external resources registered for this compound
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.