Detailed information for compound 1120840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.492 | Formula: C21H30N9O9P
  • H donors: 6 H acceptors: 8 LogP: -6.61 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCNc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)CO
  • InChi: 1S/C21H30N9O9P/c22-2-3-24-15-1-4-29(21(33)28-15)17-6-12(13(7-31)37-17)39-40(34,35)36-8-14-11(32)5-16(38-14)30-10-27-18-19(23)25-9-26-20(18)30/h1,4,9-14,16-17,31-32H,2-3,5-8,22H2,(H,34,35)(H2,23,25,26)(H,24,28,33)/t11-,12-,13+,14+,16+,17+/m0/s1
  • InChiKey: VBSOAUHZXNUGMT-DMCGSFDTSA-N  


Substructure search Similarity search

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
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0097 0.0038
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.023 0.2391 0.9417
Brugia malayi Cytochrome P450 family protein 0.0069 0.0088 0.0144
Echinococcus multilocularis mitogen activated protein kinase 3 0.023 0.2391 0.2391
Schistosoma mansoni microtubule-associated protein tau 0.0762 1 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0063 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0069 0.0088 0.5
Trypanosoma cruzi cytochrome P450, putative 0.024 0.2533 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0069 0.0088 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.023 0.2391 0.9417
Trichomonas vaginalis CMGC family protein kinase 0.023 0.2391 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.023 0.2391 0.9417
Schistosoma mansoni hypothetical protein 0.0069 0.0088 0.0088
Loa Loa (eye worm) cytochrome P450 family protein 0.024 0.2533 0.4156
Echinococcus granulosus cytochrome P450 2K1 0.0069 0.0088 0.0088
Schistosoma mansoni lipoxygenase 0.0376 0.4486 0.4486
Brugia malayi MAP kinase sur-1 0.023 0.2391 0.3922
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.0097 0.0038
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0069 0.0088 0.5
Echinococcus multilocularis 0.0069 0.0088 0.0088
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0069 0.0088 0.5
Schistosoma mansoni cytochrome P450 0.0069 0.0088 0.0088
Plasmodium falciparum LCCL domain-containing protein 0.0063 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0069 0.0088 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.0097 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0069 0.0088 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0097 0.0038
Schistosoma mansoni serine/threonine protein kinase 0.023 0.2391 0.2391
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0069 0.0088 0.5
Schistosoma mansoni lipoxygenase 0.0263 0.2865 0.2865
Loa Loa (eye worm) hypothetical protein 0.0489 0.6096 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.0097 0.0097
Trypanosoma brucei protein kinase, putative 0.023 0.2391 0.9417
Echinococcus granulosus mitogen activated protein kinase 3 0.023 0.2391 0.2391
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0069 0.0088 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.023 0.2391 0.9417
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.024 0.2533 1
Trypanosoma brucei cytochrome P450, putative 0.024 0.2533 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.023 0.2391 0.9417
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0069 0.0088 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0069 0.0088 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0069 0.0088 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0069 0.0088 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0069 0.0088 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0069 0.0088 0.5
Brugia malayi hypothetical protein 0.0489 0.6096 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0376 0.4486 0.4486
Loa Loa (eye worm) hypothetical protein 0.0489 0.6096 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.023 0.2391 0.9417
Loa Loa (eye worm) CYP4Cod1 0.024 0.2533 0.4156
Brugia malayi Cytochrome P450 family protein 0.024 0.2533 0.4156
Echinococcus multilocularis mitogen activated protein kinase 0.023 0.2391 0.2391
Loa Loa (eye worm) hypothetical protein 0.0171 0.1546 0.2535
Trichomonas vaginalis CMGC family protein kinase 0.023 0.2391 0.5
Mycobacterium leprae putative cytochrome p450 0.0069 0.0088 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.023 0.2391 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0069 0.0088 0.0144
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.0097 0.0159
Brugia malayi Cytochrome P450 family protein 0.0069 0.0088 0.0144
Loa Loa (eye worm) cytochrome P450 0.0069 0.0088 0.0144
Brugia malayi cytochrome P450 0.0069 0.0088 0.0144
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.023 0.2391 0.3922
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0097 0.0038
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.0097 0.0097
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0069 0.0088 0.5
Leishmania major cytochrome p450-like protein 0.024 0.2533 1
Trypanosoma cruzi cytochrome P450, putative 0.024 0.2533 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.023 0.2391 0.9417
Mycobacterium leprae Conserved hypothetical protein 0.0069 0.0088 0.5
Echinococcus granulosus mitogen activated protein kinase 0.023 0.2391 0.2391
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0069 0.0088 0.5
Trichomonas vaginalis CMGC family protein kinase 0.023 0.2391 0.5
Trichomonas vaginalis CMGC family protein kinase 0.023 0.2391 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0376 0.4486 0.4486
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0069 0.0088 0.5
Giardia lamblia Kinase, CMGC MAPK 0.023 0.2391 0.5
Brugia malayi Cytochrome P450 family protein 0.024 0.2533 0.4156
Loa Loa (eye worm) cytochrome P450 family protein 0.024 0.2533 0.4156
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0069 0.0088 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0762 1 1
Onchocerca volvulus 0.0489 0.6096 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0069 0.0088 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.0097 0.0097
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.0097 0.0159
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0069 0.0088 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr ChEMBL. 19796851

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

No literature references available for this target.

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