Detailed information for compound 1512699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.308 | Formula: C13H20FN6O4P
  • H donors: 3 H acceptors: 6 LogP: -0.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC[C@H](Cn1cnc2c1nc(N)nc2N1CCCC1)OCP(=O)(O)O
  • InChi: 1S/C13H20FN6O4P/c14-5-9(24-8-25(21,22)23)6-20-7-16-10-11(19-3-1-2-4-19)17-13(15)18-12(10)20/h7,9H,1-6,8H2,(H2,15,17,18)(H2,21,22,23)/t9-/m1/s1
  • InChiKey: FOVANXUAPNKSDQ-SECBINFHSA-N  


Substructure search Similarity search

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
Brugia malayi Cytochrome P450 family protein 0.0026 0.2232 0.2232
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0026 0.2232 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.5142 0.5142
Schistosoma mansoni hypothetical protein 0.0026 0.2232 0.5581
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0026 0.2232 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.4 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.3542 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.3542 0.3542
Loa Loa (eye worm) hypothetical protein 0.0056 0.6323 0.6323
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.3214 0.5
Mycobacterium leprae putative cytochrome p450 0.0026 0.2232 0.5
Echinococcus multilocularis 0.0026 0.2232 0.6302
Loa Loa (eye worm) cytochrome P450 0.0026 0.2232 0.2232
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0026 0.2232 0.5
Schistosoma mansoni cytochrome P450 0.0026 0.2232 0.5581
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.3542 0.3542
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0026 0.2232 0.5
Brugia malayi cytochrome P450 0.0026 0.2232 0.2232
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.3214 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.2884 0.2884
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0026 0.2232 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0026 0.2232 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0026 0.2232 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0026 0.2232 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0026 0.2232 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.4 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0026 0.2232 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0026 0.2232 0.6302
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0026 0.2232 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0026 0.2232 0.5
Brugia malayi Cytochrome P450 family protein 0.0047 0.5142 0.5142
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0026 0.2232 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0026 0.2232 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.3542 1
Mycobacterium leprae Conserved hypothetical protein 0.0026 0.2232 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activity at human recombinant N6-methyl-AMP deaminase assessed as reaction rate after 60 mins by HPLC analysis ChEMBL. 21429755
CC50 (ADMET) > 100 uM Cytotoxicity against human CEM cells assessed as inhibition of cell proliferation after 72 hrs by coulter counter analysis ChEMBL. 21429755
MCC (ADMET) >= 100 uM Cytotoxicity against human CEM cells assessed as minimum concentration required for morphological alteration by microscopic analysis ChEMBL. 21429755

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.

External resources 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.