Detailed information for compound 1054649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.5 | Formula: C23H22F3N3OS
  • H donors: 1 H acceptors: 2 LogP: 4.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)N1CCC(CC1)NC(c1cncs1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C23H22F3N3OS/c24-23(25,26)18-8-6-16(7-9-18)21(20-14-27-15-31-20)28-19-10-12-29(13-11-19)22(30)17-4-2-1-3-5-17/h1-9,14-15,19,21,28H,10-13H2
  • InChiKey: CCTYRSIADIKYGO-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
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.1031 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1031 1
Schistosoma mansoni Smad4 0.0008 0.0072 0.0072
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1031 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.6919 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.3387 0.3387
Loa Loa (eye worm) RNA binding protein 0.0063 0.3387 0.4895
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.1031 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1031 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0662 0.0957
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.1031 1
Brugia malayi Smad1 0.0008 0.0072 0.0104
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Brugia malayi MH1 domain containing protein 0.0008 0.0072 0.0104
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0662 0.6421
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3387 0.3387
Brugia malayi TAR-binding protein 0.0063 0.3387 0.4895
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1031 0.149
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1031 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Echinococcus granulosus smad 0.0008 0.0072 0.0072
Schistosoma mansoni smad 0.0008 0.0072 0.0072
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3387 0.3387
Echinococcus multilocularis geminin 0.0171 1 1
Brugia malayi MH2 domain containing protein 0.0008 0.0072 0.0104
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0072 0.0072
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0602 0.5844
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.1031 1
Brugia malayi MH2 domain containing protein 0.0008 0.0072 0.0104
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1031 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3387 0.3387
Loa Loa (eye worm) hypothetical protein 0.0024 0.1031 0.149
Schistosoma mansoni smad1 5 8 and 0.0008 0.0072 0.0072
Brugia malayi RNA binding protein 0.0063 0.3387 0.4895
Loa Loa (eye worm) hypothetical protein 0.0024 0.1031 0.149
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0602 0.5844
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1031 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0662 0.6421
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0662 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0662 0.0957
Brugia malayi MH2 domain containing protein 0.0121 0.6919 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0072 0.0072
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3387 0.3387
Schistosoma mansoni hypothetical protein 0.0171 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0602 0.5844
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.3387 0.4895
Loa Loa (eye worm) hypothetical protein 0.0018 0.0662 0.0957
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0072 0.0072
Schistosoma mansoni smad1 5 8 and 0.0008 0.0072 0.0072
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1031 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 0.3387 0.4895
Loa Loa (eye worm) Smad1 0.0008 0.0072 0.0104
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1031 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1031 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1031 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0072 0.0072
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.1031 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0072 0.0104
Loa Loa (eye worm) hypothetical protein 0.0018 0.0662 0.0957
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1031 0.149
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0602 0.5844
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.1031 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0662 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.3387 0.3387
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0171 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.1031 1
Echinococcus multilocularis smad 0.0008 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0024 0.1031 0.149
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1031 0.149
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0072 0.0072
Echinococcus granulosus Smad4 0.0008 0.0072 0.0072
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0008 0.0072 0.0072
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.1031 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.3387 0.4895
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0662 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.6919 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0662 0.0957
Onchocerca volvulus 0.0024 0.1031 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3387 0.3387
Brugia malayi MH1 domain containing protein 0.0008 0.0072 0.0104
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0072 0.0104
Echinococcus multilocularis Smad4 0.0008 0.0072 0.0072

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.033 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) = 0.106 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi 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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