Detailed information for compound 1836635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1459.69 | Formula: C66H110N18O19
  • H donors: 20 H acceptors: 19 LogP: -4.32 Rotable bonds: 58
    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)N[C@H](C(=O)O)C(C)C)[C@H](O)C)C(C)C)Cc1ccccc1)CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(C)C)CCCNC(=N)N)C)CC(=O)N
  • InChi: 1S/C66H110N18O19/c1-31(2)24-39(67)54(91)78-43(25-32(3)4)64(101)84-23-17-21-46(84)60(97)75-40(20-16-22-71-66(69)70)56(93)80-49(33(5)6)61(98)73-36(11)53(90)76-42(27-47(68)88)55(92)72-28-48(89)74-44(29-85)58(95)79-45(30-86)59(96)77-41(26-38-18-14-13-15-19-38)57(94)81-50(34(7)8)62(99)83-52(37(12)87)63(100)82-51(35(9)10)65(102)103/h13-15,18-19,31-37,39-46,49-52,85-87H,16-17,20-30,67H2,1-12H3,(H2,68,88)(H,72,92)(H,73,98)(H,74,89)(H,75,97)(H,76,90)(H,77,96)(H,78,91)(H,79,95)(H,80,93)(H,81,94)(H,82,100)(H,83,99)(H,102,103)(H4,69,70,71)/t36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
  • InChiKey: HTEFIIKKKYERGJ-LCNGWHBBSA-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 serine:threonine protein kinase Chk2 0.0118 0.3614 1
Entamoeba histolytica protein kinase, putative 0.0118 0.3614 0.5
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0118 0.3614 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0774 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0774 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.0155 0.2001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Trichomonas vaginalis esterase, putative 0.0041 0.0155 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0155 0.0428
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0155 0.5
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0155 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0155 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0118 0.3612 0.9994
Onchocerca volvulus 0.0041 0.0155 0.5
Mycobacterium leprae Probable lipase LipE 0.0041 0.0155 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0774 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0155 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0155 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.3614 1
Toxoplasma gondii ABC1 family protein 0.0041 0.0155 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0155 0.5
Mycobacterium ulcerans beta-lactamase 0.0041 0.0155 0.5
Mycobacterium ulcerans hypothetical protein 0.0041 0.0155 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0155 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0155 0.2001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Brugia malayi beta-lactamase family protein 0.0041 0.0155 0.2001
Mycobacterium ulcerans lipase LipD 0.0041 0.0155 0.5
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0155 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0118 0.3612 0.9994
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0155 0.0428
Onchocerca volvulus 0.0041 0.0155 0.5
Leishmania major hypothetical protein, conserved 0.0041 0.0155 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0155 0.5
Onchocerca volvulus 0.0041 0.0155 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0774 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Entamoeba histolytica protein kinase, putative 0.0118 0.3614 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0155 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0155 0.2001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Brugia malayi beta-lactamase 0.0041 0.0155 0.2001
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0155 0.2001

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) = 0.4 hr Stability of the compound assessed as half life of porcine pancreatic trypsin-mediated compound degradation at 0.1 mM by reverse-phase HPLC/MS analysis ChEMBL. 24044354
T1/2 (ADMET) = 0.4 hr Stability of the compound assessed as half life of Lysobacter enzymogenes alpha-LP-mediated compound degradation at 0.1 mM by reverse-phase HPLC/MS analysis ChEMBL. 24044354

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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