Detailed information for compound 1490793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.713 | Formula: C35H39N5O7
  • H donors: 3 H acceptors: 4 LogP: 3.28 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@H](CN(C(=O)Nc2ccc3c(c2)OCO3)C)Oc2c(C1=O)cc(cc2)NC(=O)Cc1cn(c2c1cccc2)C)C
  • InChi: 1S/C35H39N5O7/c1-21-16-40(22(2)19-41)34(43)27-14-24(36-33(42)13-23-17-38(3)28-8-6-5-7-26(23)28)9-11-29(27)47-32(21)18-39(4)35(44)37-25-10-12-30-31(15-25)46-20-45-30/h5-12,14-15,17,21-22,32,41H,13,16,18-20H2,1-4H3,(H,36,42)(H,37,44)/t21-,22-,32+/m1/s1
  • InChiKey: GYHLFANZZPSCMW-FLGDYYPQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917

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 leprae Probable Rieske iron-sulfur protein QcrA (Ubiquinol-cytochrome C reductase iron-sulfur subunit) 0.0045 0.0106 0.5
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0609 0.6077 1
Mycobacterium tuberculosis Unknown protein 0.0045 0.0106 0.5
Loa Loa (eye worm) ubiquinol-cytochrome c reductase 0.0609 0.6077 1
Mycobacterium ulcerans ring-hydroxylating dioxygenase, large terminal subunit 0.0045 0.0106 0.5
Mycobacterium ulcerans Rieske iron-sulfur protein QcrA 0.0045 0.0106 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0106 0.0174
Plasmodium falciparum ferrodoxin reductase-like protein 0.0045 0.0106 0.0408
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0078 0.0129
Brugia malayi jmjC domain containing protein 0.0043 0.0078 0.0129
Loa Loa (eye worm) hypothetical protein 0.006 0.0266 0.0438
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0146 0.0146
Echinococcus granulosus ubiquinol cytochrome c reductase Rieske 0.0609 0.6077 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0078 0.0129
Mycobacterium tuberculosis Probable rieske iron-sulfur protein QcrA 0.0045 0.0106 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0146 0.024
Wolbachia endosymbiont of Brugia malayi Rieske Fe-S protein 0.0281 0.2599 0.5
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0597 0.0983
Plasmodium vivax ferrodoxin reductase, putative 0.0045 0.0106 0.0408
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0281 0.2599 1
Leishmania major reiske iron-sulfur protein precursor, putative 0.0281 0.2599 1
Trypanosoma brucei rieske iron-sulfur protein, mitochondrial precursor 0.0281 0.2599 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0849 0.0849
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0078 0.0129
Mycobacterium ulcerans dioxygenase 0.0045 0.0106 0.5
Plasmodium vivax ubiquinol cytochrome c oxidoreductase, putative 0.0281 0.2599 1
Loa Loa (eye worm) hypothetical protein 0.0609 0.6077 1
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0609 0.6077 1
Echinococcus multilocularis ubiquinol cytochrome c reductase, Rieske 0.0609 0.6077 0.6077
Toxoplasma gondii rieske [2fe-2s] domain-containing protein 0.0045 0.0106 0.0408
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0281 0.2599 1
Mycobacterium tuberculosis Possible dioxygenase 0.0045 0.0106 0.5
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0045 0.0106 0.0408
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0849 0.1396
Mycobacterium ulcerans hypothetical protein 0.0045 0.0106 0.5
Schistosoma mansoni ubiquinol--cytochrome C reductase 0.0609 0.6077 1
Plasmodium falciparum cytochrome b-c1 complex subunit Rieske, putative 0.0281 0.2599 1
Mycobacterium ulcerans oxidoreductase 0.0045 0.0106 0.5
Toxoplasma gondii ubiquinol cytochrome c oxidoreductase, putative 0.0281 0.2599 1
Mycobacterium ulcerans oxidoreductase 0.0045 0.0106 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0078 0.0129
Brugia malayi jmjC domain containing protein 0.0115 0.0849 0.1396
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0397 0.0653
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0078 0.0078
Mycobacterium ulcerans oxidoreductase 0.0045 0.0106 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1577 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

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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