Detailed information for compound 600344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 914.911 | Formula: C49H47F5N4O8
  • H donors: 4 H acceptors: 9 LogP: 5.17 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]([C@@H](C(=O)O)O)C(=O)O.CC1CCCN1Cc1ccc(cc1)c1ccc2c(n1)n(CC(=O)N(Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C)c(cc2=O)CCc1cccc(c1F)F
  • InChi: 1S/C45H41F5N4O2.C4H6O6/c1-29-5-4-24-53(29)27-31-10-14-34(15-11-31)40-23-22-38-41(55)25-37(21-18-35-6-3-7-39(46)43(35)47)54(44(38)51-40)28-42(56)52(2)26-30-8-12-32(13-9-30)33-16-19-36(20-17-33)45(48,49)50;5-1(3(7)8)2(6)4(9)10/h3,6-17,19-20,22-23,25,29H,4-5,18,21,24,26-28H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
  • InChiKey: OOTDYPPWNNEUSE-LREBCSMRSA-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
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0418 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0418 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.0418 1
Echinococcus multilocularis geminin 0.0184 1 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0418 1
Schistosoma mansoni hypothetical protein 0.0184 1 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0418 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0058 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0418 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0418 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0418 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0418 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0418 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0058 0.139
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0058 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0418 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0418 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0418 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0058 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0418 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0418 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0418 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0418 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0418 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0418 0.5
Schistosoma mansoni hypothetical protein 0.0184 1 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0418 1
Onchocerca volvulus 0.0024 0.0418 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0418 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition frequency index (IFI) (functional) = 5.63 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 91 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 102 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.08 XC50 determination of P. falciparum 3D7 growth GSK. 20485427

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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