Detailed information for compound 23260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.51 | Formula: C26H29NO8
  • H donors: 0 H acceptors: 1 LogP: 3.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/N=C/C1=Cc2c(C([C@@H]1C(=O)OC)c1cc(OC)c(c(c1)OC)OC)cc1c(c2OC)OCO1
  • InChi: 1S/C26H29NO8/c1-7-27-12-15-8-17-16(11-20-25(23(17)31-4)35-13-34-20)21(22(15)26(28)33-6)14-9-18(29-2)24(32-5)19(10-14)30-3/h8-12,21-22H,7,13H2,1-6H3/b27-12+/t21?,22-/m1/s1
  • InChiKey: CILQJYLLIPPDMX-YVIWPALMSA-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
Echinococcus multilocularis adam 0.0058 0.0073 0.0066
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0705 0.3196 0.3452
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0297 0.1225 0.1323
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2113 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (BETA CHAIN) NRDF (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R2F PROTEIN) 0.0101 0.0278 0.0301
Brugia malayi ribonucleotide reductase 2 0.0297 0.1225 0.116
Echinococcus granulosus adam 0.0058 0.0073 0.0066
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0059 0.008 0.0073
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0528 0.2343 0.2287
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0101 0.0278 0.0278
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1155
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0297 0.1225 0.1219
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2113 1 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit beta 0.0101 0.0278 0.0301
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.196 0.9259 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0297 0.1225 0.1219
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.196 0.9259 1
Plasmodium vivax ribonucleotide reductase small subunit, putative 0.0101 0.0278 0.0278
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2113 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.196 0.9259 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2113 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.008 0.0073
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2113 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2113 1 1
Mycobacterium ulcerans transcriptional regulator NrdR 0.0153 0.0534 0.0577
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2113 1 1
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1155
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0059 0.008 0.0007
Loa Loa (eye worm) hypothetical protein 0.0469 0.2056 0.205
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0297 0.1225 0.1323
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1155
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0059 0.008 0.0073
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0153 0.0534 0.0577
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2113 1 1
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1155
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0058 0.0073 0.0066
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0059 0.008 0.0073
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0059 0.008 0.0073
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1225
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0297 0.1225 0.1225
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0297 0.1225 0.1155
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2113 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.196 0.9259 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0297 0.1225 0.1219
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0297 0.1225 0.1155
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.008 0.0086
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0297 0.1225 0.073
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.196 0.9259 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2113 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0528 0.2343 0.2338
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0528 0.2343 0.2338
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1225
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0297 0.1225 0.1219
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0297 0.1225 0.1155
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0297 0.1225 0.1155
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2113 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.008 0.0086
Mycobacterium leprae conserved hypothetical protein 0.0153 0.0534 0.0577
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0601 0.2697 0.2638
Loa Loa (eye worm) hypothetical protein 0.0512 0.2263 0.2258
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2113 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.008 0.0086
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0101 0.0278 0.02
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0059 0.008 0.0086

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 uM In vitro cytotoxicity against HT-29 (human colon carcinoma) cell line. ChEMBL. 14971901
IC50 (functional) = 0.1 uM In vitro cytotoxicity against HT-29 (human colon carcinoma) cell line. ChEMBL. 14971901
IC50 (functional) = 1 uM Tested in vitro for antineoplastic activity against MEL-28 (human melanoma) tumor cell line ChEMBL. 14971901
IC50 (functional) = 1 uM Tested in vitro for antineoplastic activity against MEL-28 (human melanoma) tumor cell line ChEMBL. 14971901
IC50 (functional) > 10 uM In vitro cytotoxicity against A-549 (human lung carcinoma) cell line. ChEMBL. 14971901
IC50 (functional) > 10 uM In vitro cytotoxicity against A-549 (human lung carcinoma) cell line. ChEMBL. 14971901

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14971901

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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