Detailed information for compound 376104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1360.55 | Formula: C69H93N13O16
  • H donors: 6 H acceptors: 13 LogP: 4.97 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C1N[C@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@@H]([C@@H]1NC(=O)c1c/c(=N/Cc2ccccc2)/c(c2c1nc1c(C(=O)N[C@@H]3[C@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]4N(C(=O)[C@@H](NC3=O)C(C)C)CCC4)C)c(N)c(c(c1o2)C)O)C)C)C(C)C)C
  • InChi: 1S/C69H93N13O16/c1-32(2)49-66(92)81-26-20-24-43(81)64(90)77(13)30-45(83)79(15)55(34(5)6)68(94)96-38(11)51(62(88)73-49)75-60(86)41-28-42(71-29-40-22-18-17-19-23-40)36(9)58-53(41)72-54-47(48(70)57(85)37(10)59(54)98-58)61(87)76-52-39(12)97-69(95)56(35(7)8)80(16)46(84)31-78(14)65(91)44-25-21-27-82(44)67(93)50(33(3)4)74-63(52)89/h17-19,22-23,28,32-35,38-39,43-44,49-52,55-56,85H,20-21,24-27,29-31,70H2,1-16H3,(H,73,88)(H,74,89)(H,75,86)(H,76,87)/b71-42-/t38-,39+,43-,44+,49-,50+,51+,52-,55+,56-/m1/s1
  • InChiKey: RGIVTENEWYLZIF-XDRITIBKSA-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
Onchocerca volvulus Arrow homolog 0.0704 0.1685 0.2501
Brugia malayi Fibulin-1 precursor 0.0704 0.1685 0.2501
Schistosoma mansoni notch 0.033 0.0114 0.017
Schistosoma mansoni notch 0.033 0.0114 0.017
Echinococcus multilocularis tissue type plasminogen activator 0.0686 0.1609 0.2388
Echinococcus granulosus tissue type plasminogen activator 0.0686 0.1609 0.2388
Onchocerca volvulus Putative cubilin 0.033 0.0114 0.017
Brugia malayi Calcium binding EGF domain containing protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus granulosus neurogenic locus protein delta 0.033 0.0114 0.017
Brugia malayi Dihydrofolate reductase 0.0778 0.1995 0.2962
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.1177 0.3665 0.5441
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1909 0.6736 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.033 0.0114 0.017
Schistosoma mansoni egf-like domain protein 0.0704 0.1685 0.2501
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.0704 0.1685 0.2501
Loa Loa (eye worm) hypothetical protein 0.1177 0.3665 0.5441
Onchocerca volvulus Slit protein homolog 0.033 0.0114 0.017
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0704 0.1685 0.2501
Brugia malayi Protein kinase domain containing protein 0.0686 0.1609 0.2388
Trichomonas vaginalis conserved hypothetical protein 0.0908 0.2539 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2687 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.072 0.175 0.2598
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus granulosus dihydrofolate reductase 0.0778 0.1995 0.2962
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2687 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0704 0.1685 0.2501
Echinococcus multilocularis neurogenic locus notch protein 4 0.033 0.0114 0.017
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Echinococcus granulosus laminin 0.0704 0.1685 0.2501
Echinococcus granulosus protein jagged 1 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus multilocularis neurogenic locus notch protein 0.033 0.0114 0.017
Onchocerca volvulus 0.1909 0.6736 1
Echinococcus multilocularis laminin 0.0704 0.1685 0.2501
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Toxoplasma gondii kringle domain-containing protein 0.0686 0.1609 0.1512
Onchocerca volvulus 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus multilocularis dihydrofolate reductase 0.0778 0.1995 0.2962
Loa Loa (eye worm) hypothetical protein 0.0704 0.1685 0.2501
Echinococcus multilocularis thymidylate synthase 0.1909 0.6736 1
Onchocerca volvulus 0.033 0.0114 0.017
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Schistosoma mansoni notch 0.033 0.0114 0.017
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2687 1 1
Onchocerca volvulus 0.1177 0.3665 0.5441
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.033 0.0114 0.017
Giardia lamblia High cysteine protein 0.033 0.0114 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.072 0.175 0.2598
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0704 0.1685 0.2501
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Brugia malayi Calcium binding EGF domain containing protein 0.033 0.0114 0.017
Brugia malayi Kringle domain containing protein 0.0686 0.1609 0.2388
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Brugia malayi Cadherin domain containing protein 0.033 0.0114 0.017
Brugia malayi Trypsin family protein 0.1177 0.3665 0.5441
Mycobacterium tuberculosis Hypothetical protein 0.0908 0.2539 0.1148
Onchocerca volvulus Neurogenic locus notch protein homolog 0.033 0.0114 0.017
Echinococcus granulosus slit 2 protein 0.033 0.0114 0.017
Brugia malayi Muscle positioning protein 4 0.033 0.0114 0.017
Brugia malayi Cadherin domain containing protein 0.033 0.0114 0.017
Echinococcus multilocularis protein jagged 1 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.0686 0.1609 0.2388
Echinococcus granulosus thymidylate synthase 0.1909 0.6736 1
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Onchocerca volvulus 0.0686 0.1609 0.2388
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Toxoplasma gondii PAN domain-containing protein 0.1347 0.438 0.4315
Schistosoma mansoni notch 0.033 0.0114 0.017
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1177 0.3665 0.5441
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1909 0.6736 1
Echinococcus granulosus neurogenic locus notch protein 0.033 0.0114 0.017
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2687 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0908 0.2539 0.1109
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Brugia malayi hypothetical protein 0.0908 0.2539 0.377
Schistosoma mansoni notch 0.033 0.0114 0.017
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0704 0.1685 0.2501
Toxoplasma gondii calcium binding egf domain-containing protein 0.0704 0.1685 0.1589
Echinococcus granulosus fibropellin Ia 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.0704 0.1685 0.2501
Echinococcus multilocularis Mastin 0.072 0.175 0.2598
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.0704 0.1685 0.2501
Toxoplasma gondii PAN domain-containing protein 0.1347 0.438 0.4315
Onchocerca volvulus 0.033 0.0114 0.017
Echinococcus granulosus neurogenic locus notch protein 0.033 0.0114 0.017
Onchocerca volvulus 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Onchocerca volvulus 0.0874 0.2396 0.3557
Loa Loa (eye worm) thymidylate synthase 0.1909 0.6736 1
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Schistosoma mansoni laminin gamma-3 chain 0.033 0.0114 0.017
Echinococcus multilocularis protein jagged 1 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus granulosus protein jagged 1 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Schistosoma mansoni dihydrofolate reductase 0.0778 0.1995 0.2962
Echinococcus granulosus neurogenic locus notch protein 4 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.0704 0.1685 0.2501
Schistosoma mansoni septate junction protein 0.033 0.0114 0.017
Echinococcus multilocularis fibropellin Ia 0.033 0.0114 0.017
Echinococcus multilocularis neurogenic locus protein delta 0.033 0.0114 0.017
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2687 1 0.5
Brugia malayi thymidylate synthase 0.1909 0.6736 1
Echinococcus multilocularis protein jagged 2 0.033 0.0114 0.017
Loa Loa (eye worm) dihydrofolate reductase 0.0778 0.1995 0.2962
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.072 0.175 0.2598
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Schistosoma mansoni slit 0.033 0.0114 0.017
Brugia malayi dihydrofolate reductase family protein 0.0778 0.1995 0.2962
Brugia malayi notch-like transmembrane receptor 0.033 0.0114 0.017
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Echinococcus multilocularis fat cadherin tumor suppressor 0.033 0.0114 0.017
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Chlamydia trachomatis dihydrofolate reductase 0.0778 0.1995 0.5
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Echinococcus granulosus enteropeptidase 0.072 0.175 0.2598
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Schistosoma mansoni hypothetical protein 0.0686 0.1609 0.2388
Loa Loa (eye worm) notch protein 0.033 0.0114 0.017
Schistosoma mansoni cell polarity protein 0.033 0.0114 0.017
Brugia malayi Delta serrate ligand family protein 0.033 0.0114 0.017
Echinococcus multilocularis enteropeptidase 0.072 0.175 0.2598
Echinococcus granulosus notch 0.033 0.0114 0.017
Toxoplasma gondii calcium binding egf domain-containing protein 0.0704 0.1685 0.1589
Schistosoma mansoni notch 0.033 0.0114 0.017
Echinococcus multilocularis fibrillin 1 0.0704 0.1685 0.2501
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Onchocerca volvulus Neurogenic locus notch homolog 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Loa Loa (eye worm) TK/ROR protein kinase 0.0686 0.1609 0.2388
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1909 0.6736 1
Echinococcus multilocularis notch 0.033 0.0114 0.017
Echinococcus multilocularis Tolloid protein 1 0.0704 0.1685 0.2501
Brugia malayi EGF-like domain containing protein 0.033 0.0114 0.017
Onchocerca volvulus 0.033 0.0114 0.017
Echinococcus multilocularis neurogenic locus protein delta 0.033 0.0114 0.017
Echinococcus granulosus protein jagged 2 0.033 0.0114 0.017
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0704 0.1685 0.2501
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0778 0.1995 0.2962
Echinococcus granulosus neural cadherin 0.033 0.0114 0.017
Echinococcus multilocularis neurogenic locus notch protein 0.033 0.0114 0.017
Brugia malayi Calcium binding EGF domain containing protein 0.033 0.0114 0.017
Echinococcus granulosus protein jagged 2 0.033 0.0114 0.017
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1177 0.3665 0.5441
Echinococcus multilocularis neural cadherin 0.033 0.0114 0.017
Echinococcus granulosus Mastin 0.072 0.175 0.2598
Echinococcus granulosus delta-like protein 1 0.033 0.0114 0.017
Brugia malayi Calcium binding EGF domain containing protein 0.0704 0.1685 0.2501
Brugia malayi GCC2 and GCC3 family protein 0.033 0.0114 0.017
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Mycobacterium ulcerans thymidylate synthase 0.1909 0.6736 1
Loa Loa (eye worm) hypothetical protein 0.033 0.0114 0.017
Schistosoma mansoni hypothetical protein 0.033 0.0114 0.017
Echinococcus granulosus Tolloid protein 1 0.0704 0.1685 0.2501
Loa Loa (eye worm) Notch2 0.033 0.0114 0.017
Echinococcus multilocularis slit 2 protein 0.033 0.0114 0.017

Activities

Activity type Activity value Assay description Source Reference
Bapp (binding) = 0.049 Apparent number of binding sites per base pairs in DNA ChEMBL. 6169834
Delta Tm (ADMET) = 6.6 Thermal denaturation (deltaTm) of compound against calf thymus DNA was measured ChEMBL. 6169834
ED50 (functional) = 1.4 uM Concentration required for 50% inhibition of incorporation of labeled uridine by P388 cells for the synthesis of RNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 1.4 uM Concentration required for 50% inhibition of incorporation of labeled uridine by P388 cells for the synthesis of RNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 2.7 uM Concentration required for 50% inhibition of incorporation of labeled thymidine by p388 cells for synthesis of DNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 2.7 uM Concentration required for 50% inhibition of incorporation of labeled thymidine by p388 cells for synthesis of DNA (in vitro) ChEMBL. 6169834
K app (binding) = 5800000 M-1 Apparent binding constant calf thymus DNA-drug complex ChEMBL. 6169834

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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