Detailed information for compound 2012609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.669 | Formula: C25H46N6O7
  • H donors: 7 H acceptors: 7 LogP: -2.26 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)C
  • InChi: 1S/C25H46N6O7/c1-6-15(4)21(28-16(5)32)25(38)30-18(9-7-8-12-26)23(36)31-19(13-14(2)3)24(37)29-17(22(27)35)10-11-20(33)34/h14-15,17-19,21H,6-13,26H2,1-5H3,(H2,27,35)(H,28,32)(H,29,37)(H,30,38)(H,31,36)(H,33,34)/t15-,17-,18-,19-,21-/m0/s1
  • InChiKey: CIOTUKBXUPOHMO-UPNGQEOPSA-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
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0972 0.0947
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0009 0.0027 1
Schistosoma mansoni apoferritin-2 0.0008 0.0012 0.0012
Echinococcus granulosus sodium channel protein 0.0074 0.1086 0.1075
Echinococcus multilocularis voltage gated potassium channel 0.0009 0.0027 0.0016
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0009 0.0027 0.0016
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0154 0.0142
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.06 0.0575
Schistosoma mansoni ferritin 0.0008 0.0012 0.0012
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0035 0.0008
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0972 0.0972
Brugia malayi TAR-binding protein 0.0067 0.0972 0.0947
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.06 0.0589
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.06 0.06
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0192 0.2987 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.0027 0.0016
Schistosoma mansoni hypothetical protein 0.0017 0.0154 0.0154
Echinococcus multilocularis GPCR, family 2 0.0017 0.0154 0.0142
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0035 0.0024
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0027 0.0016
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0027 0.0027
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0035 0.0008
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0154 0.0142
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0008 0.0012 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0074 0.1086 0.1075
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0035 0.0035
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0972 0.0947
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0027 0.0016
Echinococcus granulosus voltage gated potassium channel 0.0009 0.0027 0.0016
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0008
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0074 0.1086 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0027 0.0027
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0035 0.0008
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0.0012 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0035 0.0024
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0027 0.0016
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0027 0.0027
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0035 0.0024
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0009 0.0027 0.0016
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0035 0.0008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.06 0.06
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0972 0.0947
Echinococcus granulosus GPCR family 2 0.0017 0.0154 0.0142
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0027 0.0016
Brugia malayi DIX domain containing protein 0.0009 0.0035 0.0008
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0154 0.0142
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.074 0.0715
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0017 0.0154 0.0154
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0035 0.0024
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0027 0.0027
Echinococcus granulosus tumor protein p63 0.0318 0.5033 0.5028
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0027 0.0016
Loa Loa (eye worm) hypothetical protein 0.0047 0.0636 0.0611
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0972 0.0972
Schistosoma mansoni dishevelled 0.0009 0.0035 0.0035
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0154 0.0127
Echinococcus multilocularis tumor protein p63 0.0318 0.5033 0.5028
Brugia malayi N-terminal motif family protein 0.0192 0.2987 0.2968
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0027 0.0016
Schistosoma mansoni serine/threonine protein kinase 0.0624 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0154 0.0154
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0192 0.2987 0.2968
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0017 0.0154 0.0127
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0012 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0027 0.0027
Echinococcus multilocularis sodium channel protein 0.0074 0.1086 0.1075
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0035 0.0024
Onchocerca volvulus 0.0047 0.0636 0.2036
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0154 0.0127
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0008
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0035 0.0024
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.074 0.0715
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0027 0.0027
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0035 0.0024
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.06 0.0575
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0154 0.0127
Schistosoma mansoni ferritin 0.0008 0.0012 0.0012
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0008 0.0012 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.074 0.0715
Echinococcus granulosus tar DNA binding protein 0.0067 0.0972 0.0961
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0008
Brugia malayi hypothetical protein 0.0009 0.0035 0.0008
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0027 0.0016
Schistosoma mansoni cellular tumor antigen P53 0.0047 0.0636 0.0636
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0.0012 0.5
Schistosoma mansoni ferritin light chain 0.0008 0.0012 0.0012
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0009 0.0027 0.0016
Schistosoma mansoni dep domain containing protein 0.0009 0.0035 0.0035
Schistosoma mansoni apoferritin-2 0.0008 0.0012 0.0012
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0035 0.0035
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0027 0.0027
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0027 0.0016
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0009 0.0027 0.0016
Loa Loa (eye worm) hypothetical protein 0.0036 0.0469 0.0442
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.06 0.0589
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0154 0.0142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.06 0.0589
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0035 0.0024
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0469 0.0442
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0027 0.0027
Schistosoma mansoni ferritin light chain 0.0008 0.0012 0.0012
Toxoplasma gondii hypothetical protein 0.0009 0.0035 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0035 0.0008
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0012 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0972 0.0972
Schistosoma mansoni hypothetical protein 0.0017 0.0154 0.0154
Schistosoma mansoni dishevelled 0.0009 0.0035 0.0035
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0027 0.0016
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0035 0.0024
Loa Loa (eye worm) hypothetical protein 0.0053 0.074 0.0715
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.06 0.0589
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0972 0.0972
Schistosoma mansoni ferritin 0.0008 0.0012 0.0012
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0027 0.0016
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0624 1 1
Brugia malayi hypothetical protein 0.0009 0.0035 0.0008
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0624 1 1
Brugia malayi RNA binding protein 0.0067 0.0972 0.0947
Brugia malayi Serine/threonine-protein kinase SULU 0.0624 1 1
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0624 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0009 0.0027 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.06 0.06
Schistosoma mansoni ferritin 0.0008 0.0012 0.0012
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0972 0.0961
Schistosoma mansoni hypothetical protein 0.0036 0.0469 0.0469
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0035 0.0024
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0035 0.0035
Loa Loa (eye worm) RNA binding protein 0.0067 0.0972 0.0947

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 uM Inhibition of Ubc9 (unknown origin) assessed as reduction in fluorescent peptide FL-AR sumoylation using ATP, SUMO E1 and His-tagged SUMO-1 after 90 mins by competitive sumoylation microfluidic electrophoretic mobility shift biochemical assay ChEMBL. 25881829

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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