Detailed information for compound 1633885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 822.894 | Formula: C43H54N2O14
  • H donors: 5 H acceptors: 9 LogP: 2.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC1/C=C\OC2(C)Oc3c(C2=O)c2/C(=N/C4CCC(OC4C)O)/C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C(=O)C2C(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C2)/C
  • InChi: 1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-,44-27+
  • InChiKey: RYCBEGMWBUYSAD-NRXRMGEVSA-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
Loa Loa (eye worm) hypothetical protein 0.0137 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.1292 0.1646 0.1646
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0563 0.0635 0.4472
Loa Loa (eye worm) hypothetical protein 0.0197 0.0127 0.0127
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.0762
Trichomonas vaginalis conserved hypothetical protein 0.1089 0.1365 0.24
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0478 0.0517 0.0182
Leishmania major hypothetical protein, conserved 0.2574 0.3427 1
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.0463 0.0762
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Mycobacterium tuberculosis Conserved hypothetical protein 0.2574 0.3427 0.5921
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0439 0.0463 0.1896
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.0762
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.3309
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1528 0.1975 0.8728
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1528 0.1975 0.51
Plasmodium vivax phosphodiesterase gamma, putative 0.0439 0.0463 0.3309
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2574 0.3427 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0439 0.0463 0.1896
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1489 0.1921 0.341
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0545 0.061 0.0569
Onchocerca volvulus 0.0137 0.0044 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0137 0.0044 0.0044
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0439 0.0463 0.0762
Brugia malayi hypothetical protein 0.0197 0.0127 0.0083
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0439 0.0463 0.3309
Loa Loa (eye worm) PDE1B protein 0.0439 0.0463 0.0463
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3013 0.4037 0.7254
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.3309
Onchocerca volvulus 0.0137 0.0044 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0439 0.0463 0.1896
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0439 0.0463 0.0421
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0478 0.0517 0.086
Loa Loa (eye worm) hypothetical protein 0.0137 0.0044 0.0044
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0563 0.0635 0.267
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1528 0.1975 0.51
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0563 0.0635 0.267
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1489 0.1921 0.341
Plasmodium falciparum phosphodiesterase gamma, putative 0.0439 0.0463 0.3309
Loa Loa (eye worm) aspartyl protease 6 0.0137 0.0044 0.0044
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Loa Loa (eye worm) hypothetical protein 0.0439 0.0463 0.0463
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.0106 0.0106
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0439 0.0463 0.1896
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1731 0.2256 0.2222
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.3624 0.4884 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0439 0.0463 0.1896
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0439 0.0463 0.0421
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2574 0.3427 1
Giardia lamblia Hypothetical protein 0.0439 0.0463 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1528 0.1975 0.51
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0563 0.0635 0.4662
Brugia malayi hypoxia-induced factor 1 0.0182 0.0106 0.0062
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1489 0.1921 0.341
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Loa Loa (eye worm) hypothetical protein 0.0439 0.0463 0.0463
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0545 0.061 0.0569
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0563 0.0635 0.0593
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.3309
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0439 0.0463 0.0421
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Plasmodium falciparum phosphodiesterase delta, putative 0.0439 0.0463 0.3309
Loa Loa (eye worm) hypothetical protein 0.0545 0.061 0.061
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0439 0.0463 0.1896
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1528 0.1975 0.1939
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0439 0.0463 0.0421
Giardia lamblia hypothetical protein 0.0439 0.0463 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.0762
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0867 0.1058 0.4583
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0545 0.061 0.061
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.0762
Plasmodium vivax hypothetical protein, conserved 0.105 0.1311 1
Toxoplasma gondii hypothetical protein 0.105 0.1311 0.9593
Trichomonas vaginalis conserved hypothetical protein 0.1089 0.1365 0.24
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0439 0.0463 0.5
Trichomonas vaginalis conserved hypothetical protein 0.105 0.1311 0.2302
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0439 0.0463 0.0762
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.4102 0.5548 1
Toxoplasma gondii GAF domain-containing protein 0.105 0.1311 0.9593
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1528 0.1975 0.51
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Loa Loa (eye worm) hypothetical protein 0.0242 0.0189 0.0189
Toxoplasma gondii hypothetical protein 0.1089 0.1365 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.7309 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0867 0.1058 0.4583
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1528 0.1975 0.3508
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1731 0.2256 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0137 0.0044 0.0044
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Plasmodium falciparum GAF domain-related protein, putative 0.105 0.1311 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1731 0.2256 1
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0439 0.0463 0.3309
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3013 0.4037 0.7254
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0439 0.0463 0.0762
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0478 0.0517 0.086
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1528 0.1975 0.51
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0439 0.0463 0.0421
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0439 0.0463 0.0762
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.2574 0.3427 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0439 0.0463 0.1896
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0439 0.0463 0.3309
Schistosoma mansoni memapsin-2 (A01 family) 0.3417 0.4596 0.4573
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.0463 0.0762
Loa Loa (eye worm) hypothetical protein 0.0137 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.7309 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.3624 0.4884 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.4102 0.5548 1
Mycobacterium leprae conserved hypothetical protein 0.105 0.1311 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis conserved hypothetical protein 0.4102 0.5548 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1528 0.1975 0.8728
Trichomonas vaginalis conserved hypothetical protein 0.1089 0.1365 0.24
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1528 0.1975 0.3508
Toxoplasma gondii hypothetical protein 0.105 0.1311 0.9593
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0439 0.0463 0.1896
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1528 0.1975 0.3508
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.4102 0.5548 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0439 0.0463 0.3175

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.794 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.771 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.748 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.725 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.71 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.685 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.669 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.633 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.599 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.596 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.505 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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