Detailed information for compound 48147
Basic information
Technical information
- Name: Unnamed compound
- MW: 588.502 | Formula: C24H25FN8O9
-
H donors: 6
H acceptors: 11
LogP: 2.28
Rotable bonds: 14
Rule of 5 violations (Lipinski): 4 - SMILES: OC(=O)CCC(C(=O)O)Nc1ccc(cc1)CN(c1ccc(c(c1[N+](=O)[O-])F)[N+](=O)[O-])CCc1c(N)nc(nc1O)N
- InChi: 1S/C24H25FN8O9/c25-19-16(32(39)40)6-7-17(20(19)33(41)42)31(10-9-14-21(26)29-24(27)30-22(14)36)11-12-1-3-13(4-2-12)28-15(23(37)38)5-8-18(34)35/h1-4,6-7,15,28H,5,8-11H2,(H,34,35)(H,37,38)(H5,26,27,29,30,36)
- InChiKey: JPHPFJYYXFGCOF-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 |
|---|---|---|---|---|
| Toxoplasma gondii | cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein | 0.0218 | 1 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0064 | 0 | 0.5 |
| Giardia lamblia | Cytidine deaminase | 0.0218 | 1 | 0.5 |
| Trypanosoma brucei | cytidine deaminase | 0.0218 | 1 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0064 | 0 | 0.5 |
| Onchocerca volvulus | 0.0218 | 1 | 0.5 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0 | 0.5 |
| Leishmania major | cytidine deaminase-like protein | 0.0218 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) | 0.0218 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0 | 0.5 |
| Echinococcus multilocularis | cytidine deaminase | 0.0218 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0 | 0.5 |
| Trypanosoma cruzi | cytidine deaminase-like protein | 0.0218 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0064 | 0 | 0.5 |
| Onchocerca volvulus | 0.0218 | 1 | 0.5 | |
| Entamoeba histolytica | cytidine deaminase, putative | 0.0218 | 1 | 0.5 |
| Mycobacterium ulcerans | cytidine deaminase | 0.0218 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) | 0.0218 | 1 | 0.5 |
| Trichomonas vaginalis | cytidine deaminase, putative | 0.0218 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0 | 0.5 |
| Trichomonas vaginalis | cytidine deaminase, putative | 0.0218 | 1 | 0.5 |
| Trypanosoma cruzi | cytidine deaminase-like protein, putative | 0.0218 | 1 | 0.5 |
| Echinococcus granulosus | cytidine deaminase | 0.0218 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 37 uM | Cytotoxicity in the absence of hypoxanthine and presence of thymidine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 37 uM | Cytotoxicity in the absence of hypoxanthine and presence of thymidine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 49 uM | Cytotoxicity in the absence of thymidine and hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 49 uM | Cytotoxicity in the absence of thymidine and hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 50 uM | Cytotoxicity in the absence of thymidine and presence of hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 50 uM | Cytotoxicity in the absence of thymidine and presence of hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 54 uM | Cytotoxicity in the presence of thymidine and hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| IC50 (functional) | = 54 uM | Cytotoxicity in the presence of thymidine and hypoxanthine against CCRF-CEM cell line | ChEMBL. | 10888335 |
| Inhibition (binding) | 0 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) after 3 min at 250 uM; Not active | ChEMBL. | 10888335 |
| Inhibition (binding) | = 6 % | In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase pre-incubed for 12 hr at 250 microM | ChEMBL. | 10888335 |
| Inhibition (binding) | = 6 % | In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase pre-incubed for 12 hr at 250 microM | ChEMBL. | 10888335 |
| Inhibition (binding) | = 32 % | In vitro inhibitory activity at 250 microM concentration against Glycinamide ribonucleotide transformylase (GAR Tfase) pre-incubation time (6 hr). | ChEMBL. | 10888335 |
| Inhibition (binding) | = 32 % | In vitro inhibitory activity at 250 microM concentration against Glycinamide ribonucleotide transformylase (GAR Tfase) pre-incubation time (6 hr). | ChEMBL. | 10888335 |
| Inhibition (binding) | = 66 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase+GAR) pre-incubation of 6 h at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 66 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase+GAR) pre-incubation of 6 h at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 67 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) following 30 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 67 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) following 30 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 90 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase+GAR) following 30 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 90 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase+GAR) following 30 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 91 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) following 3 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
| Inhibition (binding) | = 91 % | In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) following 3 min pre-incubation at 250 microM concentration | ChEMBL. | 10888335 |
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: CHEMBL36507
Bibliographic References
1 literature reference was collected for this gene.
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