Detailed information for compound 1766828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.868 | Formula: C19H16ClN3S
  • H donors: 0 H acceptors: 2 LogP: 4.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(s1)CN(Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C19H16ClN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
  • InChiKey: SACITMCCQMEMDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group D, member 1 Starlite/ChEMBL References

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
Treponema pallidum phosphoglyceromutase 0.0085 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0085 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0085 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0085 0 0.5
Giardia lamblia Hypothetical protein 0.2972 0.5831 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0085 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5036 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0085 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0085 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4951 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4951 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0085 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0085 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0085 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0085 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2149 0.4169 0.4169
Schistosoma mansoni 6-phosphofructokinase 0.5036 1 1
Onchocerca volvulus 0.5036 1 1
Mycobacterium leprae conserved hypothetical protein 0.0085 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0085 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5036 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0085 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0085 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2972 0.5831 1
Plasmodium vivax phosphoglucomutase-2, putative 0.0085 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4951 0.9828 0.9828
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0085 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0085 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0085 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.5036 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0085 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0085 0 0.5
Giardia lamblia Hypothetical protein 0.2972 0.5831 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0085 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0085 0 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0085 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0085 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2149 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5036 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0085 0 0.5
Brugia malayi UBASH3A protein homolog 0.0085 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2887 0.566 0.566
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0085 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0085 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0085 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0085 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0085 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4951 0.9828 0.9828
Trichomonas vaginalis conserved hypothetical protein 0.0085 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2149 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2149 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4951 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0085 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0085 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0085 0 0.5
Loa Loa (eye worm) hypothetical protein 0.5036 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0085 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2972 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5036 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0085 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2972 0.5831 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 23 % Agonist activity at REV-ERBalpha in human U2OS cells assessed as suppression of BMAL1 expression at 20 uM after 40 hrs by luciferase reporter gene assay relative to DMSO-treated control ChEMBL. 23656296
Activity (binding) = 30 % Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment at 10 mM after 1 hr by FRET assay relative to control ChEMBL. 23656296
EC50 (binding) = 0.2 uM Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay ChEMBL. 23656296
IC50 (binding) = 20 uM Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay ChEMBL. 23656296
Time (binding) = 0 hr Agonist activity at REV-ERBalpha in human U2OS cells assessed as delay of peak of second cycle at 20 uM by luciferase reporter gene assay relative to DMSO-treated control ChEMBL. 23656296

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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