Detailed information for compound 300383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.587 | Formula: C25H28FN5S
  • H donors: 2 H acceptors: 0 LogP: 5.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1sc2c(c1)C(=Nc1c(N2)ccc(c1)F)NCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C25H28FN5S/c1-2-20-17-21-24(28-23-16-18(26)8-9-22(23)29-25(21)32-20)27-10-11-30-12-14-31(15-13-30)19-6-4-3-5-7-19/h3-9,16-17,29H,2,10-15H2,1H3,(H,27,28)
  • InChiKey: NGKDSYSMINNZTF-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
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.029 0.3792 1
Leishmania major dihydroorotate dehydrogenase 0.0743 1 1
Mycobacterium ulcerans lipase LipD 0.0026 0.017 0.017
Brugia malayi Zinc finger, C2H2 type family protein 0.029 0.3792 0.3792
Mycobacterium ulcerans esterase/lipase LipP 0.0026 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Treponema pallidum exodeoxyribonuclease (exoA) 0.0014 0 0.5
Onchocerca volvulus 0.0026 0.017 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.017 0.0447
Mycobacterium ulcerans hypothetical protein 0.0026 0.017 0.017
Onchocerca volvulus 0.0026 0.017 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.017 0.0447
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.029 0.3792 1
Mycobacterium ulcerans beta-lactamase 0.0026 0.017 0.017
Schistosoma mansoni hypothetical protein 0.0026 0.0177 0.0177
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0743 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0165 0.2082 0.2082
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0026 0.017 0.017
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.029 0.3792 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Mycobacterium tuberculosis Probable lipase LipD 0.0026 0.017 0.017
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0743 1 1
Mycobacterium tuberculosis Conserved protein 0.0026 0.017 0.017
Loa Loa (eye worm) beta-lactamase 0.0026 0.017 0.4915
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0039 0.0345 0.0345
Plasmodium vivax hypothetical protein, conserved 0.0026 0.017 0.017
Brugia malayi latrophilin 2 splice variant baaae 0.0026 0.0177 0.0177
Mycobacterium tuberculosis Probable lipase LipE 0.0026 0.017 0.017
Mycobacterium tuberculosis Conserved protein 0.0026 0.017 0.017
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0743 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.029 0.3792 0.3792
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0743 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.017 0.017
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0743 1 1
Trichomonas vaginalis esterase, putative 0.0026 0.017 0.0447
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0743 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0026 0.017 0.0447
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0026 0.017 0.017
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.029 0.3792 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0743 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0345 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.029 0.3792 1
Leishmania major hypothetical protein, conserved 0.0026 0.017 0.017
Toxoplasma gondii ABC1 family protein 0.0026 0.017 0.017
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0039 0.0345 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0743 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.029 0.3792 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0743 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0026 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0.017 0.017
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0014 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0039 0.0345 0.0345
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.017 0.0447
Mycobacterium tuberculosis Probable hydrolase 0.0026 0.017 0.017
Trichomonas vaginalis penicillin-binding protein, putative 0.0026 0.017 0.0447
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0026 0.017 0.017
Mycobacterium tuberculosis Conserved protein 0.0026 0.017 0.017
Echinococcus multilocularis beta LACTamase domain containing family member 0.0026 0.017 0.0447
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.029 0.3792 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0743 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.029 0.3792 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Brugia malayi beta-lactamase family protein 0.0026 0.017 0.017
Plasmodium falciparum dihydroorotate dehydrogenase 0.0743 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.4915
Brugia malayi beta-lactamase 0.0026 0.017 0.017
Echinococcus granulosus beta LACTamase domain containing family member 0.0026 0.017 0.0447
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.029 0.3792 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.029 0.3792 1
Mycobacterium tuberculosis Probable esterase LipL 0.0026 0.017 0.017
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.029 0.3792 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0177 0.5135
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0026 0.017 0.4915
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0026 0.017 0.017
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0743 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0743 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0026 0.017 0.017
Brugia malayi beta-lactamase family protein 0.0026 0.017 0.017
Onchocerca volvulus 0.0026 0.017 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0026 0.017 0.017
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0.017 0.017

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 Ability to block a conditioned avoidance response; Dose administered perorally is 50 mg/kg. ChEMBL. 6105216
Activity (functional) = 0 Compound was assessed for its ability to produce catalepsy in rats; Dose administered perorally is 50 mg/kg; Group score is 0-3 ChEMBL. 6105216
EDmin (functional) > 400 mg kg-1 Hypothermia in mice after peroral administration ChEMBL. 6105216
EDmin (functional) > 400 mg kg-1 Hypothermia in mice after peroral administration ChEMBL. 6105216
LD50 (ADMET) > 800 mg kg-1 Lethal dose in mice after perorla administration ChEMBL. 6105216
LD50 (ADMET) > 800 mg kg-1 Lethal dose in mice after perorla administration ChEMBL. 6105216

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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