Detailed information for compound 607761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.703 | Formula: C29H38N4OS
  • H donors: 0 H acceptors: 1 LogP: 5.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)N1CCC(CC1)N1CCCCC1
  • InChi: 1S/C29H38N4OS/c34-29-27-25-12-11-24(32-18-13-23(14-19-32)31-15-5-2-6-16-31)20-26(25)35-28(27)30-21-33(29)17-7-10-22-8-3-1-4-9-22/h1,3-4,8-9,21,23-24H,2,5-7,10-20H2
  • InChiKey: QACAKMZSHDZBFH-UHFFFAOYSA-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
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.6421 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.5844 0.5844
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.6421 0.6421
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 1 1
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 1 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.5844 0.5844
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.6421 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.5844 0.5844
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 1 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 1 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.5844 0.5844
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.6421 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.6421 0.6421
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.6421 0.6421
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.6421 0.6421
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.6421 0.6421
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0 0.5
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.6421 0.6421
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 1 1
Onchocerca volvulus 0.0024 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 1 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.6421 0.6421
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) = 14.81 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 14.81 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.386 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.386 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 2.024 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 2.024 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.02239 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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