Detailed information for compound 1836633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1473.72 | Formula: C67H112N18O19
  • H donors: 20 H acceptors: 19 LogP: -3.93 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(C(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/C67H112N18O19/c1-32(2)25-39(68)54(92)79-43(26-33(3)4)64(102)85-24-18-22-46(85)60(98)76-40(21-17-23-72-66(70)71)56(94)84-52(67(11,12)13)63(101)74-36(9)53(91)77-42(28-47(69)89)55(93)73-29-48(90)75-44(30-86)58(96)80-45(31-87)59(97)78-41(27-38-19-15-14-16-20-38)57(95)81-49(34(5)6)61(99)83-51(37(10)88)62(100)82-50(35(7)8)65(103)104/h14-16,19-20,32-37,39-46,49-52,86-88H,17-18,21-31,68H2,1-13H3,(H2,69,89)(H,73,93)(H,74,101)(H,75,90)(H,76,98)(H,77,91)(H,78,97)(H,79,92)(H,80,96)(H,81,95)(H,82,100)(H,83,99)(H,84,94)(H,103,104)(H4,70,71,72)/t36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51-,52?/m0/s1
  • InChiKey: DPMQPTRYJKWVTI-XJRSDUDESA-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
Trypanosoma cruzi 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
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Mycobacterium ulcerans hypothetical protein 0.0041 0.0155 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0155 0.2001
Mycobacterium ulcerans beta-lactamase 0.0041 0.0155 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0118 0.3612 0.9994
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0155 0.5
Mycobacterium ulcerans lipase LipD 0.0041 0.0155 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0155 0.2001
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0118 0.3612 0.9994
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0155 0.5
Trichomonas vaginalis penicillin-binding protein, putative 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
Mycobacterium leprae Probable lipase LipE 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0774 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0155 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Loa Loa (eye worm) beta-lactamase 0.0041 0.0155 0.2001
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0774 1
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
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0118 0.3614 1
Entamoeba histolytica protein kinase, putative 0.0118 0.3614 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0774 1
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0118 0.3614 1
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
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0155 0.5
Entamoeba histolytica protein kinase, putative 0.0118 0.3614 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0155 0.2001
Onchocerca volvulus 0.0041 0.0155 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0774 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0155 0.2001
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

Activities

Activity type Activity value Assay description Source Reference
Stabilty (ADMET) Stability of the compound assessed as Lysobacter enzymogenes alpha-LP-mediated compound degradation at 0.1 mM after 5 hrs by reverse-phase HPLC/MS analysis ChEMBL. 24044354
Stabilty (ADMET) Stability of the compound assessed as porcine pancreatic trypsin-mediated compound degradation at 0.1 mM after 8 hrs 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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