Detailed information for compound 401130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1619.27 | Formula: C82H100ClN23O11
  • H donors: 18 H acceptors: 16 LogP: 6.71 Rotable bonds: 51
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](N)C)CCCCNC(C)C)Cc1ccccc1)Cc1ccc(cc1)Nc1n[nH]c(n1)N)Cc1ccc(cc1)Nc1n[nH]c(n1)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C82H100ClN23O11/c1-47(2)88-36-11-10-19-61(78(117)106-37-13-20-69(106)77(116)89-48(3)84)93-71(110)63(39-50-14-6-5-7-15-50)95-72(111)65(41-52-24-31-59(32-25-52)91-81-100-79(85)102-104-81)96-74(113)66(42-53-26-33-60(34-27-53)92-82-101-80(86)103-105-82)98-76(115)68(46-107)99-75(114)67(44-55-16-12-35-87-45-55)97-73(112)64(40-51-22-29-58(83)30-23-51)94-70(109)62(90-49(4)108)43-54-21-28-56-17-8-9-18-57(56)38-54/h5-9,12,14-18,21-35,38,45,47-48,61-69,88,107H,10-11,13,19-20,36-37,39-44,46,84H2,1-4H3,(H,89,116)(H,90,108)(H,93,110)(H,94,109)(H,95,111)(H,96,113)(H,97,112)(H,98,115)(H,99,114)(H4,85,91,100,102,104)(H4,86,92,101,103,105)/t48-,61+,62-,63+,64-,65-,66+,67-,68+,69+/m1/s1
  • InChiKey: PUXUYQYEUOTLEZ-LQGRHFHCSA-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
Mycobacterium tuberculosis Ribokinase RbsK 0.043 0.1108 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0016 0.0016
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.043 0.1108 1
Trypanosoma cruzi adenosine kinase, putative 0.3776 1 1
Leishmania major putative PfkB family sugar kinase 0.043 0.1108 0.1093
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1531 0.4033 0.4023
Echinococcus granulosus dna polymerase eta 0.0046 0.0085 0.0069
Brugia malayi Ribokinase 0.043 0.1108 0.1093
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Echinococcus multilocularis mitogen activated protein kinase 14 0.1531 0.4033 0.4023
Loa Loa (eye worm) hypothetical protein 0.3776 1 1
Echinococcus granulosus mitogen activated protein kinase 11 0.1531 0.4033 0.4023
Trypanosoma cruzi adenosine kinase, putative 0.3776 1 1
Trichomonas vaginalis ribokinase, putative 0.043 0.1108 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.043 0.1108 0.1093
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0088 0.0072
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0088 0.0072
Echinococcus granulosus adenosine kinase 0.3776 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0085 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.043 0.1108 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.043 0.1108 0.1093
Echinococcus multilocularis mitogen activated protein kinase 11 0.1531 0.4033 0.4023
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.1531 0.4033 0.4023
Entamoeba histolytica hypothetical protein 0.0037 0.0061 0.0413
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.1531 0.4033 0.4033
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Leishmania major ribokinase, putative 0.043 0.1108 0.1093
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0061 0.0045
Entamoeba histolytica kinase, PfkB family 0.043 0.1108 1
Trypanosoma brucei unspecified product 0.002 0.0016 0.0016
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.0085 0.0069
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.1531 0.4033 0.4023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0088 0.0072
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1531 0.4033 0.4023
Trypanosoma cruzi adenosine kinase, putative 0.043 0.1108 0.1093
Schistosoma mansoni hypothetical protein 0.0037 0.0061 0.0045
Trichomonas vaginalis ribokinase, putative 0.043 0.1108 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0088 0.0072
Schistosoma mansoni DNA polymerase eta 0.0046 0.0085 0.0069
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0061 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0088 0.0072
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Brugia malayi hypothetical protein 0.043 0.1108 0.1093
Schistosoma mansoni adenosine kinase 0.3776 1 1
Trypanosoma brucei adenosine kinase, putative 0.3776 1 1
Echinococcus granulosus mitogen activated protein kinase 14 0.1531 0.4033 0.4023
Trypanosoma cruzi ribokinase, putative 0.043 0.1108 0.1093
Entamoeba histolytica fructokinase, putative 0.043 0.1108 1
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.0085 0.0085
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.0037 0.0061 0.0413
Mycobacterium tuberculosis Adenosine kinase 0.043 0.1108 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0088 0.0072
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Trichomonas vaginalis ribokinase, putative 0.043 0.1108 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1108 0.1093
Trypanosoma brucei ribokinase, putative 0.043 0.1108 0.1108
Echinococcus multilocularis mitogen activated protein kinase 11 0.1531 0.4033 0.4023
Trypanosoma brucei ribokinase, putative 0.043 0.1108 0.1108
Echinococcus multilocularis dna polymerase eta 0.0046 0.0085 0.0069
Entamoeba histolytica hypothetical protein 0.0037 0.0061 0.0413
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.0049 0.0033
Leishmania major adenosine kinase-like protein 0.043 0.1108 0.1093
Giardia lamblia Ribokinase 0.043 0.1108 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0016 0.0016
Leishmania major DNA polymerase eta, putative 0.0032 0.0049 0.0033
Onchocerca volvulus 0.3345 0.8856 1
Leishmania major adenosine kinase, putative 0.3776 1 1
Leishmania major DNA polymerase eta, putative 0.0046 0.0085 0.0069
Echinococcus granulosus ribokinase 0.043 0.1108 0.1093
Mycobacterium ulcerans fructokinase, PfkB 0.043 0.1108 1
Schistosoma mansoni adenosine kinase 0.3776 1 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.043 0.1108 1
Entamoeba histolytica ribokinase, putative 0.043 0.1108 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0088 0.0072
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.043 0.1108 0.1093
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.043 0.1108 1
Toxoplasma gondii kinase, pfkB family protein 0.3776 1 1
Leishmania major adenosine kinase-like protein 0.043 0.1108 0.1093
Brugia malayi P38 map kinase family protein 2 0.1531 0.4033 0.4023
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.043 0.1108 0.1093
Mycobacterium leprae Probable adenosine kinase adk 0.043 0.1108 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.1531 0.4033 0.4023
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0061 0.0045
Echinococcus multilocularis adenosine kinase 0.3776 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0061 0.0413
Toxoplasma gondii kinase, pfkB family protein 0.043 0.1108 0.1064
Mycobacterium ulcerans carbohydrate kinase CbhK 0.043 0.1108 1
Brugia malayi hypothetical protein 0.0037 0.0061 0.0045
Schistosoma mansoni ribokinase 0.043 0.1108 0.1093
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0088 0.0072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0088 0.0072
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Echinococcus multilocularis ribokinase 0.043 0.1108 0.1093
Trypanosoma cruzi adenosine kinase, putative 0.043 0.1108 0.1093
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.0085 0.0069
Trypanosoma brucei adenosine kinase, putative 0.3776 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.043 0.1108 0.1093

Activities

Activity type Activity value Assay description Source Reference
Duration of action (functional) intermediate 0 Duration of action of the compound measured using castrated male rat assay to inhibit luteinizing hormone release.; fully active at 48 hr but not at 72 hr ChEMBL. 7629804
No. of rats ovulated (functional) = 0 Effect of the compound in the anti ovulatory assay (AOA) in rats expressed as no. of rats ovulating/No of rats treated at 2.5 mg; 0/9 ChEMBL. 7629804
No. of rats ovulated (functional) = 6 Effect of the compound in the anti ovulatory assay (AOA) in rats expressed as no. of rats ovulating/No of rats treated at 1.0 mg; 6/6 ChEMBL. 7629804

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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