Detailed information for compound 28852
Basic information
Technical information
- Name: Unnamed compound
- MW: 386.446 | Formula: C23H22N4O2
-
H donors: 1
H acceptors: 4
LogP: 4.24
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1nc(n(c1C(=O)c1ccc(cc1)n1ccnc1C)Cc1ccccc1)O
- InChi: 1S/C23H22N4O2/c1-3-20-21(27(23(29)25-20)15-17-7-5-4-6-8-17)22(28)18-9-11-19(12-10-18)26-14-13-24-16(26)2/h4-14H,3,15H2,1-2H3,(H,25,29)
- InChiKey: UZXXDUSBIPWROE-UHFFFAOYSA-N
Network
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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 |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyX (ts) (TSase) | 0.1588 | 0.2278 | 0.2175 |
| Trypanosoma brucei | thymidylate kinase, putative | 0.0371 | 0.025 | 0.025 |
| Echinococcus granulosus | thymidylate synthase | 0.597 | 0.9576 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.6225 | 1 | 1 |
| Trichomonas vaginalis | thymidylate kinase, putative | 0.0371 | 0.025 | 0.0412 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.6225 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.597 | 0.9576 | 1 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.284 | 0.4363 | 0.441 |
| Trypanosoma cruzi | deoxyuridine triphosphatase, putative | 0.0375 | 0.0257 | 0.0185 |
| Brugia malayi | dihydrofolate reductase family protein | 0.0479 | 0.0432 | 0.0194 |
| Trypanosoma cruzi | thymidylate kinase, putative | 0.0371 | 0.025 | 0.0178 |
| Giardia lamblia | CDC8 | 0.0371 | 0.025 | 1 |
| Trypanosoma cruzi | thymidylate kinase, putative | 0.0371 | 0.025 | 0.0178 |
| Treponema pallidum | thymidylate kinase (tmk) | 0.0371 | 0.025 | 0.5 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0479 | 0.0432 | 0.0194 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0479 | 0.0432 | 0.0194 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0479 | 0.0432 | 0.0194 |
| Mycobacterium ulcerans | FAD-dependent thymidylate synthase | 0.1588 | 0.2278 | 0.2175 |
| Brugia malayi | hypothetical protein | 0.284 | 0.4363 | 0.441 |
| Trypanosoma brucei | thymidylate kinase, putative | 0.0371 | 0.025 | 0.025 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.6225 | 1 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.597 | 0.9576 | 1 |
| Leishmania major | thymidylate kinase-like protein | 0.0371 | 0.025 | 0.0178 |
| Leishmania major | deoxyuridine triphosphatase, putative,dUTP diphosphatase | 0.0375 | 0.0257 | 0.0185 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0479 | 0.0432 | 0.0194 |
| Wolbachia endosymbiont of Brugia malayi | thymidylate kinase | 0.0371 | 0.025 | 0.5 |
| Trypanosoma brucei | deoxyuridine triphosphatase, putative | 0.0375 | 0.0257 | 0.0257 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.284 | 0.4363 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.284 | 0.4363 | 0.4321 |
| Trypanosoma brucei | thymidine kinase | 0.0264 | 0.0074 | 0.0074 |
| Entamoeba histolytica | Thymidylate kinase, putative | 0.0371 | 0.025 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.597 | 0.9576 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.0479 | 0.0432 | 0.0194 |
| Onchocerca volvulus | 0.597 | 0.9576 | 1 | |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.597 | 0.9576 | 1 |
| Trichomonas vaginalis | thymidylate kinase, putative | 0.0371 | 0.025 | 0.0412 |
| Schistosoma mansoni | thymidylate kinase | 0.0371 | 0.025 | 0.0262 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.6225 | 1 | 1 |
| Trypanosoma cruzi | deoxyuridine triphosphatase, putative | 0.0375 | 0.0257 | 0.0185 |
| Brugia malayi | thymidylate synthase | 0.597 | 0.9576 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.6225 | 1 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) | 0.1588 | 0.2278 | 0.2175 |
| Mycobacterium ulcerans | thymidylate synthase | 0.597 | 0.9576 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0479 | 0.0432 | 0.0194 |
| Schistosoma mansoni | thymidylate kinase | 0.0371 | 0.025 | 0.0262 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0479 | 0.0432 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.597 | 0.9576 | 1 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0479 | 0.0432 | 0.0451 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0479 | 0.0432 | 0.0194 |
| Schistosoma mansoni | hypothetical protein | 0.0371 | 0.025 | 0.0262 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| C20 (functional) | = 13 uM | Increased contractile force of ferret papillary muscle | ChEMBL. | 1560439 |
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.