Detailed information for compound 58997
Basic information
Technical information
- Name: Unnamed compound
- MW: 277.279 | Formula: C12H15N5O3
-
H donors: 4
H acceptors: 6
LogP: -0.09
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: OCC1C=CC(CC1O)n1cnc2c1nc(N)nc2O
- InChi: 1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)
- InChiKey: ZCDHANGQWNPRKP-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 thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) | 0.1462 | 1 | 1 |
| Mycobacterium ulcerans | thymidine phosphorylase | 0.1462 | 1 | 1 |
| Mycobacterium leprae | Probable anthranilate phosphoribosyltransferase TrpD | 0.0413 | 0 | 0.5 |
| Echinococcus multilocularis | thymidine phosphorylase | 0.1462 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Cytotoxicity (functional) | = 11 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology HEL | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 16 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology in E6SM | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 20 | Cytotoxicity concentration required to to reduce cell growth by 50% in HEL | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 20 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology HEL | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 20 | Cytotoxicity concentration required to inhibit the cell growth by 50% in HEL | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | = 400 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology in HeLa | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 400 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology in Vero | ChEMBL. | 10691698 |
| Cytotoxicity (functional) | > 400 | Cytotoxicity concentration required to microscopically detectable alteration of cell morphology in E6SM | ChEMBL. | 10691698 |
| EC50 (functional) | = 0.13 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 0.38 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 0.4 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 0.47 ug ml-1 | Effective concentration required against HCMV AD169 for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 0.79 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 0.83 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 1.05 ug ml-1 | Effective concentration required against HCMV AD169 for antiviral activity | ChEMBL. | 11412988 |
| EC50 (functional) | = 3.97 ug ml-1 | Effective concentration required against HCMV strain for antiviral activity | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.002 ug ml-1 | Tested for antiviral activity against HSV-1 (KOS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.003 ug ml-1 | Tested for antiviral activity against HSV-1 (KOS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.05 ug ml-1 | Tested for antiviral activity against HSV-2 (G) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.07 ug ml-1 | Tested for antiviral activity against HSV-2 (G) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.38 ug ml-1 | Tested for antiviral activity against HSV-1 (TK-KOS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.49 ug ml-1 | Tested for antiviral activity against VZV (YS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 0.6 ug ml-1 | Tested for antiviral activity against HCMV (AD169) | ChEMBL. | 11412988 |
| IC50 (functional) | = 1.2 ug ml-1 | Tested for antiviral activity against VZV (YS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 1.28 ug ml-1 | Tested for antiviral activity against HSV-1 (TK-KOS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 1.5 ug ml-1 | Tested for antiviral activity against HCMV (AD169) | ChEMBL. | 11412988 |
| IC50 (functional) | = 2.1 ug ml-1 | Tested for antiviral activity against VZV (TK-KOS) | ChEMBL. | 11412988 |
| IC50 (functional) | = 3 ug ml-1 | Tested for antiviral activity against HBV (Hep AD79) | ChEMBL. | 11412988 |
| IC50 (functional) | = 5.8 ug ml-1 | Tested for antiviral activity against VZV (TK-KOS) | ChEMBL. | 11412988 |
| MIC (functional) | = 0.002 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (KOS) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.002 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (F) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.003 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (KOS) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.003 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (F) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.004 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (McIntyre) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.01 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (TK-/TK+VMW1837) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.05 ug ml-1 | Minimum inhibitory concentration was determined against HSV-2 (G) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.07 ug ml-1 | Minimum inhibitory concentration was determined against HSV-2 (G) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.07 ug ml-1 | Minimum inhibitory concentration was determined against HSV-2 (Lyons) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.07 ug ml-1 | Minimum inhibitory concentration was determined against HSV-2 (196) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum inhibitory concentration was determined against HSV-2 (196) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.38 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (TK-KOS ACV) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 0.49 ug ml-1 | Minimum inhibitory concentration was determined against VZV (YS) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 0.6 ug ml-1 | Minimum inhibitory concentration was determined in CMV (AD169) in HEL cell | ChEMBL. | 10691698 |
| MIC (functional) | = 0.64 ug ml-1 | Minimum inhibitory concentration was determined against VZV (OKA) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 0.8 ug ml-1 | Minimum inhibitory concentration was determined in CMV (Davis) in HEL cell | ChEMBL. | 10691698 |
| MIC (functional) | = 1.2 ug ml-1 | Minimum inhibitory concentration was determined against VZV (YS) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 1.28 ug ml-1 | Minimum inhibitory concentration was determined against HSV-1 (TK-KOS ACV) in E6SM cell culture | ChEMBL. | 10691698 |
| MIC (functional) | = 1.5 ug ml-1 | Minimum inhibitory concentration was determined against CMV (AD 169) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 1.7 ug ml-1 | Minimum inhibitory concentration was determined against CMV (Davis) in HEL cell | ChEMBL. | 10691698 |
| MIC (functional) | = 1.9 ug ml-1 | Minimum inhibitory concentration was determined against VZV (OKA) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 2.1 ug ml-1 | Minimum inhibitory concentration was determined against VZV (TK-07/1) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 2.8 ug ml-1 | Minimum inhibitory concentration was determined against VZV (TK-YS/R) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 5.8 ug ml-1 | Minimum inhibitory concentration was determined against VZV (TK-07/1) in HEL cells | ChEMBL. | 10691698 |
| MIC (functional) | = 6.8 ug ml-1 | Minimum inhibitory concentration was determined against VZV (TK-YS/R) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 1 | Selectivity index was determined against HSV-1 (McIntyre) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 1 | Selectivity index was determined against HSV-1 (TK-KOS ACV) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 1.6 | Selectivity index was determined againstHSV-2 (196) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 1.6 | Selectivity index was determined against HSV-1 (TK-/TK+VMW1837) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 2 | Selectivity index was determined against HSV-1 (KOS) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 2 | Selectivity index was determined against HSV-1 (F) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 2.2 | Selectivity index was determined against HSV-2 (G) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 2.2 | Selectivity index was determined against HSV-2 (Lyons) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 3 | Selectivity index was determined against VZV (TK-07/1) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 3 | Selectivity index was determined against VZV (TK-YS/R) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 4 | Selectivity index was determined against HSV-1 (McIntyre) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 4 | Selectivity index was determined against HSV-1 (TK-/TK+VMW1837) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 5 | Selectivity index was determined in HSV-1 (KOS) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 5 | Selectivity index was determined against HSV-1 (F) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 5 | Selectivity index was determined against HSV-2 (196) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 5 | Selectivity index was determined against HSV-2 (Lyons) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 7 | Selectivity index was determined against VZV (TK-YS/R) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 8 | Selectivity index was determined against HSV-2 (G) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 10 | Selectivity index was determined against VZV (OKA) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 10 | Selectivity index was determined against VZV (TK-07/1) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 12 | Selectivity index was determined against HSV-1 (TK-KOS ACV) in E6SM cell culture | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 12 | Selectivity index was determined against CMV (Davis) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 13 | Selectivity index was determined against CMV (AD 169) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 16 | Selectivity index was determined against VZV (YS) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 25 | Selectivity index was determined against CMV (Davis) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 30 | Selectivity index was determined against VZV (OKA) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 30 | Selectivity index was determined against CMV (AD 169) in HEL cells | ChEMBL. | 10691698 |
| Selectivity index (functional) | > 40 | Selectivity index was determined against VZV (YS) in HEL cells | ChEMBL. | 10691698 |
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: CHEMBL289718
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.