Detailed information for compound 1736734

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1168.93 | Formula: C61H102ClN3O16
  • H donors: 8 H acceptors: 10 LogP: 4.36 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C)(C)O
  • InChi: 1S/C61H102ClN3O16/c1-17-45-59(13,74)49(69)37(7)65(24-18-23-63-54(72)61(75)33(3)25-42-41-20-19-39-27-40(66)21-22-55(39,9)60(41,62)44(67)29-56(42,61)10)31-32(2)28-57(11,73)51(81-53-47(68)43(64(14)15)26-34(4)77-53)35(5)48(36(6)52(71)79-45)80-46-30-58(12,76-16)50(70)38(8)78-46/h21-22,27,32-38,41-51,53,67-70,73-75H,17-20,23-26,28-31H2,1-16H3,(H,63,72)/t32-,33+,34-,35+,36-,37-,38+,41+,42+,43+,44+,45-,46+,47-,48+,49-,50+,51-,53+,55+,56+,57-,58-,59-,60+,61+/m1/s1
  • InChiKey: PNSNFVXPYHVQAW-XLCRHDPXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References

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 casein kinase, putative 0.0044 0.0079 0.0089
Echinococcus granulosus cyclin g associated kinase 0.0076 0.0346 0.0346
Entamoeba histolytica casein kinase, putative 0.0044 0.0079 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0812 0.6453 1
Giardia lamblia Kinase, AGC AKT 0.0089 0.0454 1
Echinococcus multilocularis DNA topoisomerase 1 0.1084 0.8714 0.8714
Echinococcus granulosus mitogen activated protein kinase 11 0.063 0.4948 0.4948
Entamoeba histolytica casein kinase 1, putative 0.0044 0.0079 1
Loa Loa (eye worm) TK/DDR protein kinase 0.0113 0.0653 0.0653
Schistosoma mansoni serine/threonine protein kinase 0.0076 0.0346 0.0346
Toxoplasma gondii ABC1 protein 0.0048 0.0115 0.0132
Trichomonas vaginalis CAMK family protein kinase 0.0037 0.0022 0.1345
Echinococcus multilocularis casein kinase I alpha 0.0044 0.0079 0.0079
Loa Loa (eye worm) CMGC/MAPK/NMO protein kinase 0.0153 0.0989 0.0989
Brugia malayi casein kinase I 0.0044 0.0079 0.0079
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0089 0.0454 0.0671
Trypanosoma cruzi casein kinase, putative 0.0044 0.0079 0.0089
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.063 0.4948 0.7659
Echinococcus multilocularis casein kinase I delta 0.0044 0.0079 0.0079
Mycobacterium leprae Probable conserved ATP-binding protein ABC transporter 0.0048 0.0115 0.5
Onchocerca volvulus 0.0129 0.0788 1
Echinococcus granulosus casein kinase I alpha 0.0044 0.0079 0.0079
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.063 0.4948 0.7659
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0044 0.0079 0.0079
Onchocerca volvulus 0.0044 0.0079 0.0745
Brugia malayi DNA topoisomerase I 0.1084 0.8714 0.8714
Echinococcus multilocularis mitogen activated protein kinase 14 0.063 0.4948 0.4948
Echinococcus granulosus ABC domain containing protein kinase 0.0048 0.0115 0.0115
Brugia malayi Protein kinase domain containing protein 0.0153 0.0989 0.0989
Echinococcus granulosus casein kinase i 0.0044 0.0079 0.0079
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0153 0.0989 0.0989
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0116 0.0681 0.0681
Trypanosoma cruzi casein kinase, putative 0.0044 0.0079 0.0089
Plasmodium vivax topoisomerase I, putative 0.1084 0.8714 1
Leishmania major casein kinase, putative 0.0044 0.0079 0.0089
Echinococcus multilocularis casein kinase I alpha 0.0044 0.0079 0.0079
Echinococcus granulosus serine:threonine protein kinase NLK 0.0153 0.0989 0.0989
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.063 0.4948 0.7659
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.1239 1 1
Echinococcus granulosus casein kinase I alpha 0.0044 0.0079 0.0079
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0116 0.0681 0.0681
Plasmodium falciparum ABC1 family, putative 0.0048 0.0115 0.0042
Brugia malayi Protein kinase domain containing protein 0.0054 0.0166 0.0166
Brugia malayi chaperone-activity of bc1 complex-like, mitochondrial, putative 0.0048 0.0115 0.0115
Echinococcus multilocularis casein kinase I delta 0.0044 0.0079 0.0079
Leishmania major DNA topoisomerase type IB small subunit 0.0272 0.1977 0.3039
Trypanosoma brucei ABC1 protein, putative 0.0048 0.0115 0.0179
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0022 0.0022
Echinococcus granulosus c-Jun N-terminal kinases 0.1239 1 1
Brugia malayi Protein kinase domain containing protein 0.0076 0.0346 0.0346
Loa Loa (eye worm) DNA topoisomerase I 0.1084 0.8714 0.8714
Trichomonas vaginalis AGC family protein kinase 0.0054 0.0166 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.1239 1 1
Toxoplasma gondii casein kinase I 0.0044 0.0079 0.0091
Schistosoma mansoni DNA topoisomerase type I 0.0812 0.6453 0.6453
Brugia malayi P38 map kinase family protein 2 0.063 0.4948 0.4948
Echinococcus granulosus serine:threonine protein kinase 36 0.0037 0.0022 0.0022
Echinococcus granulosus DNA topoisomerase 1 0.1084 0.8714 0.8714
Leishmania major DNA topoisomerase IB, large subunit 0.0812 0.6453 1
Echinococcus granulosus casein kinase I delta 0.0044 0.0079 0.0079
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0079 0.0079
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0089 0.0454 0.0454
Echinococcus granulosus mitogen activated protein kinase 14 0.063 0.4948 0.4948
Schistosoma mansoni DNA topoisomerase type I 0.0812 0.6453 0.6453
Brugia malayi casein kinase 1, delta 0.0044 0.0079 0.0079
Giardia lamblia Kinase, CK1 Casein kinase 0.0044 0.0079 0.1325
Trichomonas vaginalis CK1 family protein kinase 0.0044 0.0079 0.4799
Schistosoma mansoni ABC transporter 0.0048 0.0115 0.0115
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0272 0.1977 0.3063
Trypanosoma cruzi ABC1 protein, putative 0.0048 0.0115 0.0145
Schistosoma mansoni serine/threonine protein kinase 0.0153 0.0989 0.0989
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0054 0.0166 0.0166
Trypanosoma cruzi casein kinase, putative 0.0044 0.0079 0.0089
Echinococcus granulosus casein kinase I delta 0.0044 0.0079 0.0079
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0044 0.0079 0.0089
Schistosoma mansoni DNA topoisomerase type I 0.1084 0.8714 0.8714
Trypanosoma cruzi casein kinase, putative 0.0044 0.0079 0.0089
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0272 0.1977 0.3039
Trichomonas vaginalis CAMK family protein kinase 0.0037 0.0022 0.1345
Echinococcus multilocularis casein kinase I alpha 0.0044 0.0079 0.0079
Trypanosoma brucei ULK family serine/threonine-protein kinase, putative 0.0037 0.0022 0.0035
Trichomonas vaginalis CK1 family protein kinase 0.0044 0.0079 0.4799
Echinococcus granulosus casein kinase I alpha 0.0044 0.0079 0.0079
Mycobacterium tuberculosis Probable conserved ATP-binding protein ABC transporter 0.0048 0.0115 0.5
Loa Loa (eye worm) NAK/GAK protein kinase 0.0076 0.0346 0.0346
Trypanosoma cruzi ABC1 protein, putative 0.0048 0.0115 0.0145
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.0681 0.0681
Trichomonas vaginalis CK1 family protein kinase 0.0044 0.0079 0.4799
Loa Loa (eye worm) hypothetical protein 0.0113 0.0653 0.0653
Schistosoma mansoni ABC transporter 0.0048 0.0115 0.0115
Echinococcus multilocularis mitogen activated protein kinase 11 0.063 0.4948 0.4948
Plasmodium falciparum topoisomerase I 0.1084 0.8714 1
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0022 0.1345
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.063 0.4948 0.7667
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0116 0.0681 0.0681
Echinococcus multilocularis serine:threonine protein kinase 36 0.0037 0.0022 0.0022
Echinococcus multilocularis ABC domain containing protein kinase 0.0048 0.0115 0.0115
Trypanosoma brucei casein kinase I, isoform 2 0.0044 0.0079 0.0123
Echinococcus multilocularis cyclin g associated kinase 0.0076 0.0346 0.0346
Plasmodium vivax ABC1 family, putative 0.0048 0.0115 0.0042
Loa Loa (eye worm) hypothetical protein 0.0129 0.0788 0.0788
Echinococcus multilocularis mitogen activated protein kinase 11 0.063 0.4948 0.4948
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0047 0.0109 0.6556
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.063 0.4948 0.4948
Brugia malayi Protein kinase domain containing protein 0.0129 0.0788 0.0788
Echinococcus multilocularis mitogen activated protein kinase 14 0.063 0.4948 0.4948
Trichomonas vaginalis AGC family protein kinase 0.0054 0.0166 1
Schistosoma mansoni serine/threonine protein kinase 0.1239 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0932 0.0932
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0044 0.0079 0.0079
Schistosoma mansoni protein kinase 0.0044 0.0079 0.0079
Toxoplasma gondii DNA topoisomerase I, putative 0.1084 0.8714 1
Echinococcus multilocularis casein kinase i 0.0044 0.0079 0.0079
Trichomonas vaginalis AGC family protein kinase 0.0054 0.0166 1
Mycobacterium ulcerans ABC transporter ATP-binding protein 0.0048 0.0115 0.5
Echinococcus granulosus discoidin domain receptor 0.0129 0.0788 0.0788
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0044 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0062 0.0232 0.0232
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0812 0.6453 1
Leishmania major ABC1 protein, putative 0.0048 0.0115 0.0145

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 10 uM Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay ChEMBL. 23199485
EC50 (binding) > 25 uM Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting ChEMBL. 23199485

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.

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