Detailed information for compound 204688
Basic information
Technical information
- Name: Unnamed compound
- MW: 394.551 | Formula: C21H38N4O3
-
H donors: 3
H acceptors: 5
LogP: 3.31
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(CCNC1CCC2C3C1C(=O)C1C(O)CCC(C1C3NCN2)O)CC
- InChi: 1S/C21H22N4O3/c1-3-25(4-2)10-9-22-13-6-5-12-16-17(13)21(28)19-15(27)8-7-14(26)18(19)20(16)24-11-23-12/h5-8,11,22,26-27H,3-4,9-10H2,1-2H3
- InChiKey: RIUAHEIPZPATNO-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 |
|---|---|---|---|---|
| Treponema pallidum | ATP-dependent RNA helicase | 0.0475 | 1 | 0.5 |
| Echinococcus multilocularis | insulin growth factor 1 receptor beta | 0.0095 | 0.0078 | 0.0078 |
| Trypanosoma cruzi | Eukaryotic initiation factor 4A-1 | 0.0475 | 1 | 0.5 |
| Entamoeba histolytica | DEAD/DEAH box helicase, putative | 0.0475 | 1 | 0.5 |
| Echinococcus granulosus | eukaryotic initiation factor 4A | 0.0475 | 1 | 1 |
| Giardia lamblia | Translation initiation factor eIF-4A, putative | 0.0475 | 1 | 0.5 |
| Toxoplasma gondii | eukaryotic initiation factor-4A, putative | 0.0475 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0475 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0158 | 0.1729 | 0.1664 |
| Echinococcus multilocularis | eukaryotic initiation factor 4A | 0.0475 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.016 | 0.1773 | 0.1708 |
| Plasmodium falciparum | eukaryotic initiation factor 4A | 0.0475 | 1 | 0.5 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.016 | 0.1773 | 0.1708 |
| Echinococcus granulosus | eukaryotic initiation factor 4A III | 0.0475 | 1 | 1 |
| Trypanosoma brucei | Eukaryotic initiation factor 4A-1 | 0.0475 | 1 | 0.5 |
| Onchocerca volvulus | Eukaryotic initiation factor 4A homolog | 0.0475 | 1 | 0.5 |
| Schistosoma mansoni | DEAD box ATP-dependent RNA helicase | 0.0475 | 1 | 1 |
| Loa Loa (eye worm) | TK/EGFR protein kinase | 0.0298 | 0.5374 | 0.5337 |
| Schistosoma mansoni | tyrosine kinase | 0.0158 | 0.1729 | 0.1664 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0475 | 1 | 0.5 |
| Brugia malayi | Furin-like cysteine rich region family protein | 0.0298 | 0.5374 | 0.5337 |
| Schistosoma mansoni | tyrosine kinase | 0.0298 | 0.5374 | 0.5337 |
| Schistosoma mansoni | tyrosine kinase | 0.0158 | 0.1729 | 0.1664 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0298 | 0.5374 | 0.5374 |
| Plasmodium vivax | RNA helicase-1, putative | 0.0475 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) | 0.0475 | 1 | 0.5 |
| Echinococcus granulosus | melanoma receptor tyrosine protein kinase | 0.016 | 0.1773 | 0.1708 |
| Echinococcus multilocularis | eukaryotic initiation factor 4A III | 0.0475 | 1 | 1 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0475 | 1 | 0.5 |
| Trypanosoma cruzi | Eukaryotic initiation factor 4A-1 | 0.0475 | 1 | 0.5 |
| Leishmania major | eukaryotic initiation factor 4a, putative | 0.0475 | 1 | 0.5 |
| Schistosoma mansoni | DEAD box ATP-dependent RNA helicase | 0.0475 | 1 | 1 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.016 | 0.1773 | 0.1773 |
| Schistosoma mansoni | tyrosine kinase | 0.016 | 0.1773 | 0.1708 |
| Leishmania major | eukaryotic initiation factor 4a, putative | 0.0475 | 1 | 0.5 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0298 | 0.5374 | 0.5337 |
| Echinococcus multilocularis | insulin receptor | 0.0095 | 0.0078 | 0.0078 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0475 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 16.58 nM | Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell line (72 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 16.58 nM | Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell line (72 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 19.52 nM | Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 19.52 nM | Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 49.97 nM | Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 49.97 nM | Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 78.31 nM | Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (72 h exposure to compound) | ChEMBL. | 10479282 |
| IC50 (functional) | = 78.31 nM | Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (72 h exposure to compound) | ChEMBL. | 10479282 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 10479282 | |
| Mus musculus | ChEMBL23 | 10479282 |
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.
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