Detailed information for compound 1121801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.515 | Formula: C27H24N6O7
  • H donors: 4 H acceptors: 7 LogP: 0.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C27H24N6O7/c34-20(28-11-15-6-7-17-19(10-15)39-14-38-17)9-8-18-22(35)23(36)27(40-18)33-13-31-21-24(29-12-30-25(21)33)32-26(37)16-4-2-1-3-5-16/h1-10,12-13,18,22-23,27,35-36H,11,14H2,(H,28,34)(H,29,30,32,37)/b9-8+/t18-,22-,23-,27-/m1/s1
  • InChiKey: KYHQNKCAZDJSEU-JQBAARIOSA-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 ulcerans cation-transporter p-type ATPase B CtpB 0.0009 0 0.5
Treponema pallidum cation-transporting ATPase, P-type 0.0009 0 0.5
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.0009 0 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0009 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.2504 0.258
Trypanosoma cruzi P-type H+-ATPase, putative 0.0009 0 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0009 0 0.5
Brugia malayi hypothetical protein 0.0098 0.5837 0.5837
Mycobacterium ulcerans metal cation transporter ATPase p-type CtpE 0.0009 0 0.5
Mycobacterium ulcerans metal cation-transporting p-type ATPase CtpC 0.0009 0 0.5
Loa Loa (eye worm) acetyltransferase 0.0162 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.2504 1
Trypanosoma brucei P-type H+-ATPase, putative 0.0009 0 0.5
Trypanosoma cruzi proton motive ATPase 1, putative 0.0009 0 0.5
Schistosoma mansoni eyes absent homolog 0.0098 0.5837 0.5837
Mycobacterium ulcerans cation transporter p-type ATPase D CtpD 0.0009 0 0.5
Trypanosoma brucei P-type H+-ATPase, putative 0.0009 0 0.5
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0009 0 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.2243 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0009 0 0.5
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0009 0 0.5
Mycobacterium tuberculosis Probable cation transporter P-type ATPase D CtpD 0.0009 0 0.5
Mycobacterium ulcerans metal cation transporter p-type ATPase, CtpV 0.0009 0 0.5
Leishmania major copper-transporting ATPase-like protein, putative 0.0009 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.9702 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0162 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.5837 0.5837
Trypanosoma cruzi cation-transporting ATPase, putative 0.0009 0 0.5
Leishmania major calcium-translocating P-type ATPase 0.0009 0 0.5
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0009 0 0.5
Trypanosoma cruzi P-type H+-ATPase, putative 0.0009 0 0.5
Chlamydia trachomatis metal transport ATPase 0.0009 0 0.5
Trypanosoma cruzi phospholipid-transporting ATPase-like protein, putative 0.0009 0 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.2504 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0009 0 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.2504 1
Mycobacterium ulcerans cation transporter p-type ATPase a CtpA 0.0009 0 0.5
Trypanosoma brucei cation-transporting ATPase, putative 0.0009 0 0.5
Mycobacterium tuberculosis Cation transporter P-type ATPase a CtpA 0.0009 0 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0009 0 0.5
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0009 0 0.5
Leishmania major P-type H -ATPase, putative 0.0009 0 0.5
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0009 0 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0162 1 1
Onchocerca volvulus 0.0009 0 0.5
Treponema pallidum hypothetical protein 0.0009 0 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.2504 1
Leishmania major proton motive ATPase, putative 0.0009 0 0.5
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0009 0 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.2243 1
Mycobacterium tuberculosis Probable metal cation transporter ATPase P-type CtpE 0.0009 0 0.5
Trypanosoma brucei copper-transporting ATPase-like protein, putative 0.0009 0 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.2504 1
Leishmania major P-type H -ATPase, putative 0.0009 0 0.5
Mycobacterium tuberculosis Probable metal cation transporter P-type ATPase CtpV 0.0009 0 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0009 0 0.5
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0009 0 0.5
Trypanosoma cruzi copper-transporting ATPase, putative 0.0009 0 0.5
Mycobacterium leprae Probable metal cation-transporting P-type ATPase C CtpC 0.0009 0 0.5
Mycobacterium leprae PROBABLE CATION-TRANSPORTER P-TYPE ATPASE B CTPB 0.0009 0 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5837 0.5837
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0009 0 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.2243 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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