Detailed information for compound 1681806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.581 | Formula: C25H29N3O3S
  • H donors: 2 H acceptors: 2 LogP: 4.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=c/1\sc2ccc(cc2[nH]c1=O)C(=O)NCCN1CCCCCC1
  • InChi: 1S/C25H29N3O3S/c1-31-20-9-6-18(7-10-20)16-23-25(30)27-21-17-19(8-11-22(21)32-23)24(29)26-12-15-28-13-4-2-3-5-14-28/h6-11,16-17H,2-5,12-15H2,1H3,(H,26,29)(H,27,30)/b23-16-
  • InChiKey: MNXKPCMBSHLSPT-KQWNVCNZSA-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
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.006 0.0114
Echinococcus multilocularis zinc finger protein 0.0024 0.0185 0.0166
Loa Loa (eye worm) hypothetical protein 0.0021 0.0063 0.0123
Schistosoma mansoni hypothetical protein 0.0025 0.0254 0.0235
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2168 0.5097
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0456 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.038 0.036
Loa Loa (eye worm) hypothetical protein 0.0021 0.0063 0.0123
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0254 0.0667
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0063 0.139
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2168 0.6111
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0456 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0456 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1696 0.4769
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0456 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2813 0.2798
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0456 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.3047 0.3033
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.038 0.036
Brugia malayi Bromodomain containing protein 0.0046 0.1411 0.2845
Brugia malayi Bromodomain containing protein 0.0091 0.3815 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0456 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0456 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0456 0.124
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0456 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1416 0.3972
Mycobacterium ulcerans hypothetical protein 0.0029 0.0456 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1571 0.4413
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1135 0.2022
Loa Loa (eye worm) hypothetical protein 0.0021 0.0063 0.0123
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0456 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1256 0.1239
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0456 1
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1135 0.3172
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.038 0.036
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2813 0.2798
Loa Loa (eye worm) hypothetical protein 0.0021 0.0063 0.0123
Loa Loa (eye worm) hypothetical protein 0.006 0.2168 0.6111
Loa Loa (eye worm) hypothetical protein 0.0029 0.0456 0.124
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2168 0.5097
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0456 0.124
Entamoeba histolytica acyl-coA synthetase, putative 0.0029 0.0456 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0456 0.5
Onchocerca volvulus 0.0029 0.0456 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0063 0.5
Brugia malayi PHD-finger family protein 0.003 0.0535 0.0234
Echinococcus granulosus zinc finger protein 0.0024 0.0185 0.0166
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0456 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0456 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1256 0.1239
Loa Loa (eye worm) hypothetical protein 0.0085 0.3535 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0456 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0063 0.0123
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0456 1
Schistosoma mansoni zinc finger protein 0.0024 0.0185 0.0166
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0456 1
Schistosoma mansoni hypothetical protein 0.0041 0.1135 0.1117

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 80 uM Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay ChEMBL. 22813531
IC50 (binding) > 80 uM Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay ChEMBL. 22813531
IC50 (binding) > 80 uM Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay ChEMBL. 22813531

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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